5-{[4-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 783301
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(Cc2cnc(nc2)NC(C)C)CC1
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCC(CC1)c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C21H28N6/c1-15(2)24-21-22-12-16(13-23-21)14-27-10-8-17(9-11-27)20-25-18-6-4-5-7-19(18)26(20)3/h4-7,12-13,15,17H,8-11,14H2,1-3H3,(H,22,23,24)
• InChIKey: BQJSSCWLDOZEEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-isopropyl-5-{[4-(1-methyl-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}pyrimidin-2-amine
• 别名: N-isopropyl-5-{[4-(1-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.503524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.037113197
• LogD (pH = 7.4): 2.058441
• Log P: 2.8187804
• 摩尔折射率: 110.6163 cm^3
• 极化性: 42.66371 Å^3
• 极化表面积: 58.87 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: 2.89
• LOG S: -3.32
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5