N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)pyrimidin-4-amine

• ChemBase编号: 411290
• 分子式: C13H17N5
• 平均质量: 243.30758
• 单一同位素质量: 243.14839557
• SMILES: n1(c(ncc1)C)CC1(CC1)CNc1ncncc1
• Canonical SMILES: Cc1nccn1CC1(CC1)CNc1ccncn1
• InChI: InChI=1S/C13H17N5/c1-11-15-6-7-18(11)9-13(3-4-13)8-16-12-2-5-14-10-17-12/h2,5-7,10H,3-4,8-9H2,1H3,(H,14,16,17)
• InChIKey: JXVJVBBBLXVHBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)pyrimidin-4-amine
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)pyrimidin-4-amine
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53207093
• LogD (pH = 7.4): 0.4675182
• Log P: 0.71487176
• 摩尔折射率: 71.4333 cm^3
• 极化性: 26.247326 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.37
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5