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

• ChemBase编号: 848868
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C22H23N5O/c1-26(15-17-9-11-27(16-17)20-7-3-2-4-8-20)22(28)19-13-24-21(25-14-19)18-6-5-10-23-12-18/h2-8,10,12-14,17H,9,11,15-16H2,1H3
• InChIKey: FAZHGPIIDFPZNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 摩尔折射率: 120.9161 cm^3
• 极化性: 41.81769 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3369875
• LogD (pH = 7.4): 2.4945471
• Log P: 2.4969318

Provided by Chembridge

• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -3.01