N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 536179
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1nc2c(cn1)CCC2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C17H24N8O/c26-17(20-11-16-19-10-13-2-1-3-14(13)21-16)15-12-25(23-22-15)9-8-24-6-4-18-5-7-24/h10,12,18H,1-9,11H2,(H,20,26)
• InChIKey: SCQOTDLTONPBDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.477504
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.4608748
• LogD (pH = 7.4): -2.0502384
• Log P: -0.22198932
• 摩尔折射率: 108.941 cm^3
• 极化性: 36.723198 Å^3
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.84
• LOG S: -2.39
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 6