N-[(3R,4R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 516966
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(N2C[C@H]([C@H](NC(=O)c3ncccc3)CC2)O)c2c(ncn1)CCC2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)c1ncnc2c1CCC2
• InChI: InChI=1S/C18H21N5O2/c24-16-10-23(17-12-4-3-6-13(12)20-11-21-17)9-7-14(16)22-18(25)15-5-1-2-8-19-15/h1-2,5,8,11,14,16,24H,3-4,6-7,9-10H2,(H,22,25)/t14-,16-/m1/s1
• InChIKey: FNBRMIAGBQQQPA-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-[(3R*,4R*)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.065927
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6845279
• LogD (pH = 7.4): 0.9901583
• Log P: 0.9959204
• 摩尔折射率: 93.9861 cm^3
• 极化性: 34.980442 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.08
• LOG S: -2.92
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3