N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 373924
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C18H26N8O/c1-13-14-5-4-6-15(14)21-16(20-13)7-8-19-18(27)12-26-17(22-23-24-26)11-25-9-2-3-10-25/h2-12H2,1H3,(H,19,27)
• InChIKey: OSGUKGUGGRPXRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.864413
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6023064
• LogD (pH = 7.4): 0.25825664
• Log P: 0.294373
• 摩尔折射率: 114.2847 cm^3
• 极化性: 38.223755 Å^3
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.14
• LOG S: -2.78
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 7