1-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 673081
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CCNC(=O)c2cn(C)c(=O)[nH]c2=O)nc2c1CCCC2
• InChI: InChI=1S/C17H21N5O3/c1-10-11-5-3-4-6-13(11)20-14(19-10)7-8-18-15(23)12-9-22(2)17(25)21-16(12)24/h9H,3-8H2,1-2H3,(H,18,23)(H,21,24,25)
• InChIKey: JNWXEZXDRHPXCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: 1-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2,4-dioxo-3H-pyrimidine-5-carboxamide
• Synonyms: 1-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 90.7961 cm^3
• Polarizability: 34.249123 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.9771185
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.58494204
• LogD (pH = 7.4): 0.5741739
• Log P: 0.5854288

供应商提供(Chembridge)

• Polar Surface Area: 109.74 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: -0.19
• LOG S: -2.85