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

• ChemBase编号: 742655
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c(nc(nc1)C)C)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-14-18(12-21-15(2)22-14)19(24)20-9-11-23-10-8-17(13-23)16-6-4-3-5-7-16/h3-7,12,17H,8-11,13H2,1-2H3,(H,20,24)
• InChIKey: HKYFSJIFLAOLHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.593759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.000642
• LogD (pH = 7.4): 0.79091096
• Log P: 1.6826991
• 摩尔折射率: 96.04 cm^3
• 极化性: 36.267246 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.63
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5