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

• ChemBase编号: 321361
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: n1(c(ncc1)C)CC1(CC1)CNc1nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C14H19N5/c1-11-3-6-16-13(18-11)17-9-14(4-5-14)10-19-8-7-15-12(19)2/h3,6-8H,4-5,9-10H2,1-2H3,(H,16,17,18)
• InChIKey: WXRZQCOLLPANLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.709301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10942809
• LogD (pH = 7.4): 0.6868524
• Log P: 0.9305704
• 摩尔折射率: 75.6573 cm^3
• 极化性: 28.01391 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: 1.0
• LOG S: -1.93
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5