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

• ChemBase编号: 485652
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2cnc(nc2)NCCC)CC1)O)c1nccnc1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C18H25N7O2/c1-2-4-21-18-22-8-13(9-23-18)11-25-7-3-14(16(26)12-25)24-17(27)15-10-19-5-6-20-15/h5-6,8-10,14,16,26H,2-4,7,11-12H2,1H3,(H,24,27)(H,21,22,23)/t14-,16-/m1/s1
• InChIKey: FSHIBEYMANMRHU-GDBMZVCRSA-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]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-((3R*,4R*)-3-hydroxy-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidin-4-yl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.502195
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.3058448
• LogD (pH = 7.4): -0.96842206
• Log P: -0.8335636
• 摩尔折射率: 102.5848 cm^3
• 极化性: 38.35002 Å^3
• 极化表面积: 116.16 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: 7
• 质子供体: 3
• Log P: -0.9
• LOG S: -2.45
• 极化表面积: 116.16 Å^2
• 可自由旋转的化学键: 7