N4-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 395821
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(nc2c([nH]1)cccc2)C1CCC(CNc2nc(ncc2C)N)CC1
• Canonical SMILES: Nc1ncc(c(n1)NCC1CCC(CC1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H24N6/c1-12-10-22-19(20)25-17(12)21-11-13-6-8-14(9-7-13)18-23-15-4-2-3-5-16(15)24-18/h2-5,10,13-14H,6-9,11H2,1H3,(H,23,24)(H3,20,21,22,25)
• InChIKey: MIORNWXHXIXTLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-5-methylpyrimidine-2,4-diamine
• 别名: N~4~-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 12.404112
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5499911
• LogD (pH = 7.4): 3.1988833
• Log P: 3.423195
• 摩尔折射率: 101.6676 cm^3
• 极化性: 38.581406 Å^3
• 极化表面积: 92.51 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: 3
• 质子供体: 3
• Log P: 3.96
• LOG S: -4.81
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4