N4-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-6-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase编号: 469369
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: n1c(nc(cc1NCc1cc2[nH]c(nc2cc1)C)C(C)C)N
• Canonical SMILES: Nc1nc(NCc2ccc3c(c2)[nH]c(n3)C)cc(n1)C(C)C
• InChI: InChI=1S/C16H20N6/c1-9(2)13-7-15(22-16(17)21-13)18-8-11-4-5-12-14(6-11)20-10(3)19-12/h4-7,9H,8H2,1-3H3,(H,19,20)(H3,17,18,21,22)
• InChIKey: ISPICHXUYMJIBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-6-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropyl-N4-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]pyrimidine-2,4-diamine
• 别名: 6-isopropyl-N~4~-[(2-methyl-1H-benzimidazol-6-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 12.61077
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.08048794
• LogD (pH = 7.4): 1.924601
• Log P: 2.4755194
• 摩尔折射率: 89.6327 cm^3
• 极化性: 33.77578 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: 2.88
• LOG S: -3.21
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4