2-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 557782
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCSc1n(ccn1)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C17H22N4OS/c1-20-9-7-19-17(20)23-10-8-18-16(22)15-11-13-5-3-4-6-14(13)12-21(15)2/h3-7,9,15H,8,10-12H2,1-2H3,(H,18,22)
• InChIKey: GESKYTNBLUYUFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-methyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.283294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6830739
• LogD (pH = 7.4): 1.9480076
• Log P: 2.020913
• 摩尔折射率: 94.835 cm^3
• 极化性: 36.454586 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.13
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5