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

• ChemBase编号: 669470
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CC(c1scc(n1)CN(c1nc2CCCc2cc1C(=O)N)C)C
• InChI: InChI=1S/C17H22N4OS/c1-10(2)17-19-12(9-23-17)8-21(3)16-13(15(18)22)7-11-5-4-6-14(11)20-16/h7,9-10H,4-6,8H2,1-3H3,(H2,18,22)
• InChIKey: NWKYLEKRDYOGDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.427928
• LogD (pH = 7.4): 3.005449
• Log P: 3.0216413
• 摩尔折射率: 93.1199 cm^3
• 极化性: 34.55672 Å^3
• 极化表面积: 72.11 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: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.31
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 5