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

• ChemBase编号: 334300
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(nc(cs1)CNC(=O)c1c(nc2c(c1)CCC2)OC)N1CCCC1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H22N4O2S/c1-24-17-14(9-12-5-4-6-15(12)21-17)16(23)19-10-13-11-25-18(20-13)22-7-2-3-8-22/h9,11H,2-8,10H2,1H3,(H,19,23)
• InChIKey: DJGJCIUAROWCJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.225383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8101847
• LogD (pH = 7.4): 2.8110945
• Log P: 2.8111067
• 摩尔折射率: 97.852 cm^3
• 极化性: 36.45488 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.72
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5