5-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 563817
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H26N6O/c1-13-15-6-3-4-7-16(15)22-18(21-13)11-20-19(26)17-10-14-12-24(2)8-5-9-25(14)23-17/h10H,3-9,11-12H2,1-2H3,(H,20,26)
• InChIKey: DTUUEXPPGMBURR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.802933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34187052
• LogD (pH = 7.4): 1.037532
• Log P: 1.1892214
• 摩尔折射率: 112.3186 cm^3
• 极化性: 37.803543 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.58
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3