5,7-dimethyl-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 589291
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c12n(nc(c1)C(=O)NCCc1n3c(nn1)CCNCC3)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)NCCc1nnc2n1CCNCC2
• InChI: InChI=1S/C17H22N8O/c1-11-9-12(2)25-16(20-11)10-13(23-25)17(26)19-6-4-15-22-21-14-3-5-18-7-8-24(14)15/h9-10,18H,3-8H2,1-2H3,(H,19,26)
• InChIKey: XDRNKUXWHYACGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 5,7-dimethyl-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 5,7-dimethyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.924114
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.713681
• LogD (pH = 7.4): -2.23587
• Log P: -0.6795194
• 摩尔折射率: 109.13 cm^3
• 极化性: 36.024727 Å^3
• 极化表面积: 102.03 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: 6
• 质子供体: 2
• Log P: -0.89
• LOG S: -2.33
• 极化表面积: 102.03 Å^2
• 可自由旋转的化学键: 4