N-[(3R,4R)-3-hydroxy-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 354031
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2cnc(nc2)NCCC)CC1)O)c1ncccc1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C19H26N6O2/c1-2-7-21-19-22-10-14(11-23-19)12-25-9-6-15(17(26)13-25)24-18(27)16-5-3-4-8-20-16/h3-5,8,10-11,15,17,26H,2,6-7,9,12-13H2,1H3,(H,24,27)(H,21,22,23)/t15-,17-/m1/s1
• InChIKey: DZFZICKQKZOIKV-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-((3R*,4R*)-3-hydroxy-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidin-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.070795
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.1184459
• LogD (pH = 7.4): 0.24059568
• Log P: 0.38410878
• 摩尔折射率: 104.7417 cm^3
• 极化性: 39.21831 Å^3
• 极化表面积: 103.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.53
• LOG S: -2.76
• 极化表面积: 103.27 Å^2
• 可自由旋转的化学键: 7