4-methyl-5-[4-(5-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 833091
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c([nH]c2c1cc(cc2)C)C1CCN(C(=O)c2c(nc(nc2)N)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)c1cnc(nc1C)N
• InChI: InChI=1S/C19H22N6O/c1-11-3-4-15-16(9-11)24-17(23-15)13-5-7-25(8-6-13)18(26)14-10-21-19(20)22-12(14)2/h3-4,9-10,13H,5-8H2,1-2H3,(H,23,24)(H2,20,21,22)
• InChIKey: WEDBRRDLFPIWKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.025611
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1074132
• LogD (pH = 7.4): 1.512262
• Log P: 1.5214046
• 摩尔折射率: 101.0206 cm^3
• 极化性: 38.42656 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.82
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 2