4-hydroxy-2-(4-methylphenyl)-N-{2-[(pyridin-3-yl)amino]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 463929
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1c(c(C(=O)NCCNc2cnccc2)cnc1c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C19H19N5O2/c1-13-4-6-14(7-5-13)17-23-12-16(19(26)24-17)18(25)22-10-9-21-15-3-2-8-20-11-15/h2-8,11-12,21H,9-10H2,1H3,(H,22,25)(H,23,24,26)
• InChIKey: OYWDYLZAGOWLSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(4-methylphenyl)-N-{2-[(pyridin-3-yl)amino]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(4-methylphenyl)-N-[2-(pyridin-3-ylamino)ethyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-(4-methylphenyl)-N-[2-(pyridin-3-ylamino)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.796375
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.7463548
• LogD (pH = 7.4): 3.0199804
• Log P: 3.0256264
• 摩尔折射率: 111.57 cm^3
• 极化性: 37.542507 Å^3
• 极化表面积: 100.03 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: 5
• 质子供体: 3
• Log P: 1.17
• LOG S: -2.75
• 极化表面积: 100.03 Å^2
• 可自由旋转的化学键: 6