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

• ChemBase编号: 394712
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2c(nc(nc2)N(C)C)C)CCC1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H26N6O/c1-13-7-5-9-17-18(13)25-19(24-17)15-8-6-10-27(12-15)20(28)16-11-22-21(26(3)4)23-14(16)2/h5,7,9,11,15H,6,8,10,12H2,1-4H3,(H,24,25)
• InChIKey: SVNSMCQQIIYDBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2715824
• LogD (pH = 7.4): 2.6074638
• Log P: 2.614282
• 摩尔折射率: 110.5948 cm^3
• 极化性: 42.111626 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 2.58
• LOG S: -4.16
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3