N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 467855
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1(sc(nn1)N)C(NC(=O)C1N(Cc2c(C1)cccc2)C)(C)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C16H21N5OS/c1-16(2,14-19-20-15(17)23-14)18-13(22)12-8-10-6-4-5-7-11(10)9-21(12)3/h4-7,12H,8-9H2,1-3H3,(H2,17,20)(H,18,22)
• InChIKey: YEUKHXIVHWPXPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Log P: 1.490744
• 摩尔折射率: 93.1108 cm^3
• 极化性: 34.71805 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.245165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.56353706
• LogD (pH = 7.4): 1.4516813

Provided by Chembridge

• Log P: 1.25
• LOG S: -2.68
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2