N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanamide

• ChemBase编号: 552201
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: n1(c(nc2c1nccc2)CCC(=O)N(CCc1c(ncs1)C)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CCc1nc2c(n1C)nccc2
• InChI: InChI=1S/C17H21N5OS/c1-12-14(24-11-19-12)8-10-21(2)16(23)7-6-15-20-13-5-4-9-18-17(13)22(15)3/h4-5,9,11H,6-8,10H2,1-3H3
• InChIKey: WMVHKXMCZBGHGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-{3-methylimidazo[4,5-b]pyridin-2-yl}propanamide
• 别名: N-methyl-3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1564626
• LogD (pH = 7.4): 1.1570361
• Log P: 1.1570433
• 摩尔折射率: 93.6725 cm^3
• 极化性: 36.244854 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.42
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6