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

• ChemBase编号: 706592
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(sc(nn1)N)C(NC(=O)C(N1Cc2c(CC1)cccc2)C)(C)C
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C17H23N5OS/c1-11(22-9-8-12-6-4-5-7-13(12)10-22)14(23)19-17(2,3)15-20-21-16(18)24-15/h4-7,11H,8-10H2,1-3H3,(H2,18,21)(H,19,23)
• InChIKey: UBCOUUSPWPJNEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.347516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.66725594
• LogD (pH = 7.4): 1.7760766
• Log P: 1.847552
• 摩尔折射率: 97.8594 cm^3
• 极化性: 36.48051 Å^3
• 极化表面积: 84.14 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: 2
• Log P: 2.71
• LOG S: -4.03
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4