2-methyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 567021
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)C1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C18H21N5OS/c1-12-21-23-11-15(20-18(23)25-12)7-8-19-17(24)16-9-13-5-3-4-6-14(13)10-22(16)2/h3-6,11,16H,7-10H2,1-2H3,(H,19,24)
• InChIKey: PRZYADRGKCLNOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-methyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-methyl-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.929784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5227921
• LogD (pH = 7.4): 1.890474
• Log P: 2.036678
• 摩尔折射率: 119.2407 cm^3
• 极化性: 37.35154 Å^3
• 极化表面积: 62.53 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: 2.24
• LOG S: -3.71
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4