3-(5-cyano-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide

• ChemBase编号: 858141
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: s1c(nnc1C1CC1)NC(=O)CCN1Cc2c(c(C#N)c(nc2)C)CC1
• Canonical SMILES: N#Cc1c(C)ncc2c1CCN(C2)CCC(=O)Nc1nnc(s1)C1CC1
• InChI: InChI=1S/C18H20N6OS/c1-11-15(8-19)14-4-6-24(10-13(14)9-20-11)7-5-16(25)21-18-23-22-17(26-18)12-2-3-12/h9,12H,2-7,10H2,1H3,(H,21,23,25)
• InChIKey: CLEXKRQDGZEVFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-cyano-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide
• IUPAC传统名: 3-(5-cyano-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide
• 别名: 3-(5-cyano-6-methyl-3,4-dihydro-2,7-naphthyridin-2(1H)-yl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.431618
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.25177
• LogD (pH = 7.4): 0.5142262
• Log P: 1.23578
• 摩尔折射率: 101.7722 cm^3
• 极化性: 37.272854 Å^3
• 极化表面积: 94.8 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: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.38
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 5