N,N,1-trimethyl-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 747005
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(n(c2c(c1)CCN(C(=O)Cc1nc(sc1)C)C2)C)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)n(C)c(c2)C(=O)N(C)C)Cc1csc(n1)C
• InChI: InChI=1S/C17H22N4O2S/c1-11-18-13(10-24-11)8-16(22)21-6-5-12-7-14(17(23)19(2)3)20(4)15(12)9-21/h7,10H,5-6,8-9H2,1-4H3
• InChIKey: KLESDZUVVDJPBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,1-trimethyl-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: N,N,1-trimethyl-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: N,N,1-trimethyl-6-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6236705
• LogD (pH = 7.4): 0.6250108
• Log P: 0.62502795
• 摩尔折射率: 94.4628 cm^3
• 极化性: 35.177036 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: -0.93
• LOG S: -2.24
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3