N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-methyl-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 709654
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: n1(c2c(CNc3nc(nc(c3)C(C)C)C)cccn2)cnc2c1cccc2
• Canonical SMILES: Cc1nc(NCc2cccnc2n2cnc3c2cccc3)cc(n1)C(C)C
• InChI: InChI=1S/C21H22N6/c1-14(2)18-11-20(26-15(3)25-18)23-12-16-7-6-10-22-21(16)27-13-24-17-8-4-5-9-19(17)27/h4-11,13-14H,12H2,1-3H3,(H,23,25,26)
• InChIKey: KNTFLLMURLQYJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-methyl-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-6-isopropyl-2-methylpyrimidin-4-amine
• 别名: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-6-isopropyl-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0253968
• LogD (pH = 7.4): 4.3358674
• Log P: 4.426303
• 摩尔折射率: 118.3202 cm^3
• 极化性: 41.363564 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.91
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5