4-methyl-6-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 749343
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nc2c(n1C)cccc2)C1CN(C(=O)c2nc(nc(c2)C)N)CCC1
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N1CCCC(C1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H22N6O/c1-12-10-15(23-19(20)21-12)18(26)25-9-5-6-13(11-25)17-22-14-7-3-4-8-16(14)24(17)2/h3-4,7-8,10,13H,5-6,9,11H2,1-2H3,(H2,20,21,23)
• InChIKey: KLANWAHEKXNPHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[3-(1-methyl-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyrimidin-2-amine
• 别名: 4-methyl-6-{[3-(1-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]carbonyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.177639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6201621
• LogD (pH = 7.4): 1.7710778
• Log P: 1.7734171
• 摩尔折射率: 100.3501 cm^3
• 极化性: 38.4293 Å^3
• 极化表面积: 89.93 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: 1
• Log P: 1.9
• LOG S: -3.38
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 2