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

• ChemBase编号: 759622
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1nc2c(cn1)CCC2
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C18H25N7O/c26-18(21-11-17-20-10-13-4-3-6-15(13)22-17)16-12-25(24-23-16)9-7-14-5-1-2-8-19-14/h10,12,14,19H,1-9,11H2,(H,21,26)
• InChIKey: UQADMRZZMUSAES-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-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.513823
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4773307
• LogD (pH = 7.4): -1.9799799
• Log P: 0.6670992
• 摩尔折射率: 109.5685 cm^3
• 极化性: 37.028107 Å^3
• 极化表面积: 97.62 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: 6
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.29
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6