N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 503614
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: N1(c2c(C)cccc2)CC(CNC(=O)c2cnc(nc2)Nc2ccccc2)CC1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCC1CCN(C1)c1ccccc1C
• InChI: InChI=1S/C23H25N5O/c1-17-7-5-6-10-21(17)28-12-11-18(16-28)13-24-22(29)19-14-25-23(26-15-19)27-20-8-3-2-4-9-20/h2-10,14-15,18H,11-13,16H2,1H3,(H,24,29)(H,25,26,27)
• InChIKey: AAORSKGPLGEJIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-{[1-(2-methylphenyl)-3-pyrrolidinyl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.756968
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.510623
• LogD (pH = 7.4): 3.7280827
• Log P: 3.7317002
• 摩尔折射率: 116.2386 cm^3
• 极化性: 43.085247 Å^3
• 极化表面积: 70.15 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: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.54
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6