N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 470942
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCc1cc(N2CCCC2)ncn1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C17H24N8O/c26-17(14-5-1-2-10-25-16(14)21-22-23-25)18-7-6-13-11-15(20-12-19-13)24-8-3-4-9-24/h11-12,14H,1-10H2,(H,18,26)
• InChIKey: SOIQWFZXZARTBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 14.921645
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9061304
• LogD (pH = 7.4): 0.9701927
• Log P: 0.9710753
• 摩尔折射率: 110.8204 cm^3
• 极化性: 36.161617 Å^3
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.31
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 5