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

• ChemBase编号: 829892
• 分子式: C17H22N4OS2
• 平均质量: 362.51278
• 单一同位素质量: 362.12350334
• SMILES: s1c(nnc1C)SCCCNC(=O)C1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C17H22N4OS2/c1-12-19-20-17(24-12)23-9-5-8-18-16(22)15-10-13-6-3-4-7-14(13)11-21(15)2/h3-4,6-7,15H,5,8-11H2,1-2H3,(H,18,22)
• InChIKey: KIXLPMYAWGDZBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.84117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4460841
• LogD (pH = 7.4): 1.8607305
• Log P: 2.0296848
• 摩尔折射率: 101.4668 cm^3
• 极化性: 38.41628 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.01
• LOG S: -3.56
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6