5-ethyl-6-methyl-N4-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)pyrimidine-2,4-diamine

• ChemBase编号: 352231
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: n1c(c(c(nc1N)C)CC)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: CCc1c(NCC2(CC2)Cn2ccnc2C)nc(nc1C)N
• InChI: InChI=1S/C16H24N6/c1-4-13-11(2)20-15(17)21-14(13)19-9-16(5-6-16)10-22-8-7-18-12(22)3/h7-8H,4-6,9-10H2,1-3H3,(H3,17,19,20,21)
• InChIKey: KQJRFIMWWHZFDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-6-methyl-N4-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-6-methyl-N4-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)pyrimidine-2,4-diamine
• 别名: 5-ethyl-6-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: 17.766281
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1599609
• LogD (pH = 7.4): 0.83346105
• Log P: 1.6540921
• 摩尔折射率: 90.3134 cm^3
• 极化性: 32.756855 Å^3
• 极化表面积: 81.65 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: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -4.09
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6