N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 319349
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)NCCc1nc2c(c(n1)C)CCCC2)C
• Canonical SMILES: CC(N1CCc2c(C1)cccc2)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C23H30N4O/c1-16-20-9-5-6-10-21(20)26-22(25-16)11-13-24-23(28)17(2)27-14-12-18-7-3-4-8-19(18)15-27/h3-4,7-8,17H,5-6,9-15H2,1-2H3,(H,24,28)
• InChIKey: LPNHGCSNMJOHBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]propanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.376604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.560184
• LogD (pH = 7.4): 3.1205952
• Log P: 3.3859816
• 摩尔折射率: 112.3446 cm^3
• 极化性: 43.03876 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 4.14
• LOG S: -5.5
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5