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

• ChemBase编号: 456347
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(C(=O)N(Cc2nc(sc2)C(C)C)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C18H23N3O2S/c1-11(2)17-19-13(10-24-17)9-21(3)18(22)14-8-12-6-5-7-15(12)20-16(14)23-4/h8,10-11H,5-7,9H2,1-4H3
• InChIKey: XOXOMARYZRRULC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2021527
• LogD (pH = 7.4): 3.203264
• Log P: 3.2032783
• 摩尔折射率: 94.9479 cm^3
• 极化性: 35.94664 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 2.88
• LOG S: -4.18
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5