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

• ChemBase编号: 372458
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: C(=O)(N([C@@H]1CN(CC1)Cc1ccccc1)C)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(N([C@H]1CCN(C1)Cc1ccccc1)C)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C22H23N5O/c1-26(20-9-12-27(16-20)15-17-5-3-2-4-6-17)22(28)19-13-24-21(25-14-19)18-7-10-23-11-8-18/h2-8,10-11,13-14,20H,9,12,15-16H2,1H3/t20-/m0/s1
• InChIKey: SHMNIQTUCCTOAJ-FQEVSTJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4581337
• LogD (pH = 7.4): 1.3279233
• Log P: 2.1000903
• 摩尔折射率: 120.0466 cm^3
• 极化性: 42.20448 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.74
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5