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

• ChemBase编号: 858859
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H28N6O/c1-14-16-6-3-4-7-17(16)23-19(22-14)8-9-21-20(27)18-12-15-13-25(2)10-5-11-26(15)24-18/h12H,3-11,13H2,1-2H3,(H,21,27)
• InChIKey: BPEDEIGPFZWXHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.059369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15143909
• LogD (pH = 7.4): 1.2282659
• Log P: 1.3800017
• 摩尔折射率: 117.018 cm^3
• 极化性: 39.642513 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.8
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4