4-(1H-1,3-benzodiazol-2-yl)-6-methyl-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 854014
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: C1(=C(NC(=O)NC1c1nc2c([nH]1)cccc2)C)C(=O)N1Cc2c(n[nH]c2)CC1
• Canonical SMILES: O=C1NC(=C(C(N1)c1nc2c([nH]1)cccc2)C(=O)N1CCc2c(C1)c[nH]n2)C
• InChI: InChI=1S/C19H19N7O2/c1-10-15(18(27)26-7-6-12-11(9-26)8-20-25-12)16(24-19(28)21-10)17-22-13-4-2-3-5-14(13)23-17/h2-5,8,16H,6-7,9H2,1H3,(H,20,25)(H,22,23)(H2,21,24,28)
• InChIKey: GJDHVVFQYLYPLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,3-benzodiazol-2-yl)-6-methyl-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 4-(1H-1,3-benzodiazol-2-yl)-6-methyl-5-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3,4-dihydro-1H-pyrimidin-2-one
• 别名: 4-(1H-benzimidazol-2-yl)-6-methyl-5-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)-3,4-dihydropyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.268324
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.33138978
• LogD (pH = 7.4): -0.2470629
• Log P: -0.24534059
• 摩尔折射率: 102.8762 cm^3
• 极化性: 39.478397 Å^3
• 极化表面积: 118.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.16
• LOG S: -2.94
• 极化表面积: 118.8 Å^2
• 可自由旋转的化学键: 2