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

• ChemBase编号: 566532
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(C(=O)c2c(nc(nc2)N(C)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c([nH]1)cccc2C)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C20H24N6O/c1-12-7-5-8-15-17(12)24-18(23-15)16-9-6-10-26(16)19(27)14-11-21-20(25(3)4)22-13(14)2/h5,7-8,11,16H,6,9-10H2,1-4H3,(H,23,24)
• InChIKey: PEPKTKAWUPIPOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.903995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2794034
• LogD (pH = 7.4): 2.4777052
• Log P: 2.481001
• 摩尔折射率: 105.7378 cm^3
• 极化性: 40.26838 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: 2.05
• LOG S: -3.61
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3