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

• ChemBase编号: 545949
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(C(=O)N(CC2CN(c3ccccc3)CC2)C)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C19H24N4O/c1-14-18(11-20-15(2)21-14)19(24)22(3)12-16-9-10-23(13-16)17-7-5-4-6-8-17/h4-8,11,16H,9-10,12-13H2,1-3H3
• InChIKey: ZNYFTYUHRVYPAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9362036
• LogD (pH = 7.4): 2.0858052
• Log P: 2.0880873
• 摩尔折射率: 96.8778 cm^3
• 极化性: 35.95845 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 1.79
• LOG S: -3.09
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4