4-(2,6-dimethylpyridin-3-yl)-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)pyrimidin-2-amine

• ChemBase编号: 564051
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n1(c(ncc1)C)CC1(CC1)CNc1nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C20H24N6/c1-14-4-5-17(15(2)24-14)18-6-9-22-19(25-18)23-12-20(7-8-20)13-26-11-10-21-16(26)3/h4-6,9-11H,7-8,12-13H2,1-3H3,(H,22,23,25)
• InChIKey: VLRWTRDHCHJEHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.43138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37426838
• LogD (pH = 7.4): 1.6225582
• Log P: 1.8773438
• 摩尔折射率: 102.8561 cm^3
• 极化性: 39.84184 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.38
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6