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

• ChemBase编号: 739101
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c12n(nc(c1)CNc1c(C(=O)NC)cccn1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CNC(=O)c1cccnc1NCc1cc2n(n1)CCCN(C2)C(=O)N(C)C
• InChI: InChI=1S/C18H25N7O2/c1-19-17(26)15-6-4-7-20-16(15)21-11-13-10-14-12-24(18(27)23(2)3)8-5-9-25(14)22-13/h4,6-7,10H,5,8-9,11-12H2,1-3H3,(H,19,26)(H,20,21)
• InChIKey: LPGGSSLLPBYFFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.13712
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.31523696
• LogD (pH = 7.4): -0.13151507
• Log P: -0.12853591
• 摩尔折射率: 115.4352 cm^3
• 极化性: 38.04108 Å^3
• 极化表面积: 95.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.67
• 极化表面积: 95.39 Å^2
• 可自由旋转的化学键: 4