N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 649190
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: N(C(=O)c1cnc(nc1)Nc1ccccc1)C(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-14-9-10-22-18(11-14)19(15-7-8-15)26-20(27)16-12-23-21(24-13-16)25-17-5-3-2-4-6-17/h2-6,9-13,15,19H,7-8H2,1H3,(H,26,27)(H,23,24,25)
• InChIKey: WRXOLMIHVIYDSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[cyclopropyl(4-methylpyridin-2-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.7437315
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2611234
• LogD (pH = 7.4): 3.3359396
• Log P: 3.336991
• 摩尔折射率: 103.7916 cm^3
• 极化性: 39.19822 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -2.51
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6