2,5,6-trimethyl-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}pyrimidin-4-amine

• ChemBase编号: 628238
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(nc(nc(c1C)C)C)NCc1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: Cc1nc(NCc2ccc(cc2)C(=O)N2CCCC2)c(c(n1)C)C
• InChI: InChI=1S/C19H24N4O/c1-13-14(2)21-15(3)22-18(13)20-12-16-6-8-17(9-7-16)19(24)23-10-4-5-11-23/h6-9H,4-5,10-12H2,1-3H3,(H,20,21,22)
• InChIKey: JUDJEQSWRRTNTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5,6-trimethyl-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}pyrimidin-4-amine
• IUPAC传统名: 2,5,6-trimethyl-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}pyrimidin-4-amine
• 别名: 2,5,6-trimethyl-N-[4-(pyrrolidin-1-ylcarbonyl)benzyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.531744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4463805
• LogD (pH = 7.4): 2.6785758
• Log P: 2.788006
• 摩尔折射率: 98.5121 cm^3
• 极化性: 35.866657 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.47
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4