2-methoxy-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 697823
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCc1nc(sc1)c1ncccn1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C18H17N5O2S/c1-25-17-13(8-11-4-2-5-14(11)23-17)16(24)21-9-12-10-26-18(22-12)15-19-6-3-7-20-15/h3,6-8,10H,2,4-5,9H2,1H3,(H,21,24)
• InChIKey: CQRLBHJJBTVSQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-{[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]methyl}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.200283
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3498855
• LogD (pH = 7.4): 2.350424
• Log P: 2.3504314
• 摩尔折射率: 118.4499 cm^3
• 极化性: 36.540665 Å^3
• 极化表面积: 89.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.05
• 极化表面积: 89.89 Å^2
• 可自由旋转的化学键: 5