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

• ChemBase编号: 484874
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(c(snn1)CNC(=O)C1N(Cc2c(C1)cccc2)C)C(C)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C17H22N4OS/c1-11(2)16-15(23-20-19-16)9-18-17(22)14-8-12-6-4-5-7-13(12)10-21(14)3/h4-7,11,14H,8-10H2,1-3H3,(H,18,22)
• InChIKey: RVILUARIWQINDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.462438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1958144
• LogD (pH = 7.4): 2.8611553
• Log P: 2.8817465
• 摩尔折射率: 92.9467 cm^3
• 极化性: 35.34512 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.45
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4