N-(2,5-dimethylphenyl)-3-{[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}propanamide

• ChemBase编号: 853361
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(N2CCC(CC2)O)ccnc1NCCC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)NCCC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C20H27N5O2/c1-14-3-4-15(2)17(13-14)23-19(27)6-10-22-20-21-9-5-18(24-20)25-11-7-16(26)8-12-25/h3-5,9,13,16,26H,6-8,10-12H2,1-2H3,(H,23,27)(H,21,22,24)
• InChIKey: BZXUBOCKKIFKMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-3-{[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}propanamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-3-{[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}propanamide
• 别名: N-(2,5-dimethylphenyl)-3-{[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 14.233623
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1505476
• LogD (pH = 7.4): 2.2242146
• Log P: 2.3980012
• 摩尔折射率: 110.4722 cm^3
• 极化性: 39.764343 Å^3
• 极化表面积: 90.38 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: 3
• Log P: 1.99
• LOG S: -3.59
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 6