1,3-dimethyl-2,6-dioxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 709397
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1nc(sc1)N1CCCC1)C
• Canonical SMILES: O=c1cc(C(=O)NCc2csc(n2)N2CCCC2)n(c(=O)n1C)C
• InChI: InChI=1S/C15H19N5O3S/c1-18-11(7-12(21)19(2)15(18)23)13(22)16-8-10-9-24-14(17-10)20-5-3-4-6-20/h7,9H,3-6,8H2,1-2H3,(H,16,22)
• InChIKey: DPTUOAYFRKEXDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,6-dioxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: 1,3-dimethyl-2,6-dioxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-4-carboxamide
• Synonyms: 1,3-dimethyl-2,6-dioxo-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.543986
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.29887173
• LogD (pH = 7.4): 0.29924542
• Log P: 0.29925022
• Molar Refractivity: 90.5286 cm^3
• Polarizability: 33.40497 Å^3
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.31
• LOG S: -2.79
• Polar Surface Area: 89.23 Å^2
• Rotatable Bonds: 4