N-cyclohexyl-3-{[4-hydroxy-2-(pyridin-2-yl)pyrimidin-5-yl]formamido}propanamide

• ChemBase编号: 707976
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(c(C(=O)NCCC(=O)NC2CCCCC2)cnc1c1ncccc1)O
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C19H23N5O3/c25-16(23-13-6-2-1-3-7-13)9-11-21-18(26)14-12-22-17(24-19(14)27)15-8-4-5-10-20-15/h4-5,8,10,12-13H,1-3,6-7,9,11H2,(H,21,26)(H,23,25)(H,22,24,27)
• InChIKey: OZWTWLOJSSKCLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{[4-hydroxy-2-(pyridin-2-yl)pyrimidin-5-yl]formamido}propanamide
• IUPAC传统名: N-cyclohexyl-3-{[4-hydroxy-2-(pyridin-2-yl)pyrimidin-5-yl]formamido}propanamide
• 别名: N-[3-(cyclohexylamino)-3-oxopropyl]-4-hydroxy-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.622378
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.416692
• LogD (pH = 7.4): 2.4164748
• Log P: 2.4167278
• 摩尔折射率: 110.3911 cm^3
• 极化性: 38.4529 Å^3
• 极化表面积: 117.1 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: 6
• 质子供体: 3
• Log P: 1.32
• LOG S: -3.02
• 极化表面积: 117.1 Å^2
• 可自由旋转的化学键: 6