N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 659103
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: s1c(nnc1CCNC(=O)C(N1Cc2c(CC1)cccc2)C)N
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)NCCc1nnc(s1)N
• InChI: InChI=1S/C16H21N5OS/c1-11(15(22)18-8-6-14-19-20-16(17)23-14)21-9-7-12-4-2-3-5-13(12)10-21/h2-5,11H,6-10H2,1H3,(H2,17,20)(H,18,22)
• InChIKey: COPZWVZYPZOQQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(3,4-dihydroisoquinolin-2(1H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.1108055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.70885193
• LogD (pH = 7.4): 0.8321598
• Log P: 1.0830345
• 摩尔折射率: 93.3516 cm^3
• 极化性: 34.643337 Å^3
• 极化表面积: 84.14 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: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.22
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5