N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 724951
• Molecular Formular: C19H20N6O3
• Molecular Mass: 380.4005
• Monoisotopic Mass: 380.15968853
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H20N6O3/c1-25(10-7-14-6-2-3-8-20-14)17-13(5-4-9-21-17)12-22-18(27)15-11-16(26)24-19(28)23-15/h2-6,8-9,11H,7,10,12H2,1H3,(H,22,27)(H2,23,24,26,28)
• InChIKey: WXBFJLLUJGZVNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• Synonyms: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8194065
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.7413986
• LogD (pH = 7.4): 0.17716575
• Log P: 0.22365634
• Molar Refractivity: 103.8242 cm^3
• Polarizability: 38.464844 Å^3
• Polar Surface Area: 116.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.14
• LOG S: -1.86
• Polar Surface Area: 123.84 Å^2
• Rotatable Bonds: 7