5-methyl-N4-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)pyrimidine-2,4-diamine

• ChemBase编号: 774555
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: n1c(c(cnc1N)C)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: Nc1ncc(c(n1)NCC1(CC1)Cn1ccnc1C)C
• InChI: InChI=1S/C14H20N6/c1-10-7-17-13(15)19-12(10)18-8-14(3-4-14)9-20-6-5-16-11(20)2/h5-7H,3-4,8-9H2,1-2H3,(H3,15,17,18,19)
• InChIKey: RPCKILYGVOMSBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N4-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)pyrimidine-2,4-diamine
• IUPAC传统名: 5-methyl-N4-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)pyrimidine-2,4-diamine
• 别名: 5-methyl-N~4~-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.647549
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2161547
• LogD (pH = 7.4): 0.62901306
• Log P: 1.0781533
• 摩尔折射率: 81.1209 cm^3
• 极化性: 29.157108 Å^3
• 极化表面积: 81.65 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: 2
• Log P: 1.33
• LOG S: -3.0
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 5