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

• ChemBase编号: 399037
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(C(=O)c2c(nc(nc2)N(C)C)C)CC1
• Canonical SMILES: Cc1nc(ncc1C(=O)N1CCC(CC1)c1nc2c(n1C)cccc2)N(C)C
• InChI: InChI=1S/C21H26N6O/c1-14-16(13-22-21(23-14)25(2)3)20(28)27-11-9-15(10-12-27)19-24-17-7-5-6-8-18(17)26(19)4/h5-8,13,15H,9-12H2,1-4H3
• InChIKey: AJAKYNQVCHRNOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.007607
• LogD (pH = 7.4): 2.1661456
• Log P: 2.1686292
• 摩尔折射率: 110.6043 cm^3
• 极化性: 42.10869 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.14
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3