4,6-dimethyl-2-oxo-5-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamido)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 704987
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(c(c(c([nH]c1=O)C)NC(=O)CCc1nn2c(c1)CNCCC2)C)C(=O)N
• Canonical SMILES: O=C(Nc1c(C)[nH]c(=O)c(c1C)C(=O)N)CCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C18H24N6O3/c1-10-15(17(19)26)18(27)21-11(2)16(10)22-14(25)5-4-12-8-13-9-20-6-3-7-24(13)23-12/h8,20H,3-7,9H2,1-2H3,(H2,19,26)(H,21,27)(H,22,25)
• InChIKey: KHJDCXZVTAKSML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-5-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamido)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-oxo-5-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamido)-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-2-oxo-5-{[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]amino}-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.256746
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.9226217
• LogD (pH = 7.4): -3.3013344
• Log P: -2.20949
• 摩尔折射率: 112.8609 cm^3
• 极化性: 37.9423 Å^3
• 极化表面积: 131.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -1.51
• LOG S: -1.94
• 极化表面积: 134.9 Å^2
• 可自由旋转的化学键: 5