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

• ChemBase编号: 584087
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cc(C)c([nH]c1=O)C)N(C)C
• InChI: InChI=1S/C19H26N6O3/c1-12-8-16(18(27)21-13(12)2)17(26)20-10-14-9-15-11-24(19(28)23(3)4)6-5-7-25(15)22-14/h8-9H,5-7,10-11H2,1-4H3,(H,20,26)(H,21,27)
• InChIKey: POCQRUMAKGIFPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: 2-({[(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]amino}methyl)-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.001965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2094185
• LogD (pH = 7.4): -1.2094854
• Log P: -1.2093889
• 摩尔折射率: 117.9913 cm^3
• 极化性: 39.47381 Å^3
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.65
• 极化表面积: 103.33 Å^2
• 可自由旋转的化学键: 3