N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 777174
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: c1(n(cnn1)C(C)C)CN(c1c2c(ncn1)CCC2)C
• Canonical SMILES: CN(c1ncnc2c1CCC2)Cc1nncn1C(C)C
• InChI: InChI=1S/C14H20N6/c1-10(2)20-9-17-18-13(20)7-19(3)14-11-5-4-6-12(11)15-8-16-14/h8-10H,4-7H2,1-3H3
• InChIKey: SVPSNMXJWCNAOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0453633
• LogD (pH = 7.4): 1.3440391
• Log P: 1.3496153
• 摩尔折射率: 81.0965 cm^3
• 极化性: 28.978746 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.42
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4