N-[(3R,4R)-3-hydroxy-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 561647
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c12c(N3C[C@H]([C@H](NC(=O)c4ncccc4)CC3)O)ncnc2c(cs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)c1ncnc2c1scc2C
• InChI: InChI=1S/C18H19N5O2S/c1-11-9-26-16-15(11)20-10-21-17(16)23-7-5-12(14(24)8-23)22-18(25)13-4-2-3-6-19-13/h2-4,6,9-10,12,14,24H,5,7-8H2,1H3,(H,22,25)/t12-,14-/m1/s1
• InChIKey: ICBPWXONKHKCKV-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0658865
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8845708
• LogD (pH = 7.4): 1.8895514
• Log P: 1.8896154
• 摩尔折射率: 99.538 cm^3
• 极化性: 38.261517 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: 1.4
• LOG S: -3.09
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3