N-[phenyl(pyridin-4-yl)methyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase编号: 692598
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: N(C(=O)c1cnc(nc1)NC(C)C)C(c1ccncc1)c1ccccc1
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NC(c1ccncc1)c1ccccc1)C
• InChI: InChI=1S/C20H21N5O/c1-14(2)24-20-22-12-17(13-23-20)19(26)25-18(15-6-4-3-5-7-15)16-8-10-21-11-9-16/h3-14,18H,1-2H3,(H,25,26)(H,22,23,24)
• InChIKey: QWQCUJBQLJGEAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[phenyl(pyridin-4-yl)methyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(isopropylamino)-N-[phenyl(pyridin-4-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(isopropylamino)-N-[phenyl(pyridin-4-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.698991
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2336755
• LogD (pH = 7.4): 2.338476
• Log P: 2.3400397
• 摩尔折射率: 102.7431 cm^3
• 极化性: 38.160812 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: 2.37
• LOG S: -2.46
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6