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

• ChemBase编号: 734753
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C18H28N8O/c1-12(2)25(4)10-17-22-23-24-26(17)11-18(27)19-9-8-16-20-13(3)14-6-5-7-15(14)21-16/h12H,5-11H2,1-4H3,(H,19,27)
• InChIKey: SSZMCZBVYCOGGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.947639
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.37615103
• LogD (pH = 7.4): 0.62621343
• Log P: 0.6795781
• 摩尔折射率: 115.9111 cm^3
• 极化性: 38.942078 Å^3
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.35
• LOG S: -2.72
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 7