4-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 678423
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(c(nc(nc1)c1cnccc1)C)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C23H25N5O/c1-17-21(15-26-22(27-17)19-8-5-10-24-14-19)23(29)25-11-13-28-12-9-20(16-28)18-6-3-2-4-7-18/h2-8,10,14-15,20H,9,11-13,16H2,1H3,(H,25,29)
• InChIKey: YOXDTLMTZSQWMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 4-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.472169
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38620904
• LogD (pH = 7.4): 1.4129359
• Log P: 2.2922716
• 摩尔折射率: 124.6698 cm^3
• 极化性: 43.894672 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.73
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6