N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 367679
• 分子式: C21H26N8O
• 平均质量: 406.48414
• 单一同位素质量: 406.22295749
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C21H26N8O/c1-15-11-16(2)24-19(23-15)7-9-22-21(30)14-29-20(25-26-27-29)13-28-10-8-17-5-3-4-6-18(17)12-28/h3-6,11H,7-10,12-14H2,1-2H3,(H,22,30)
• InChIKey: MCGRCQGXRYWQPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide
• 别名: 2-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.79039
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.63551617
• LogD (pH = 7.4): 0.9916041
• Log P: 0.99868524
• 摩尔折射率: 126.8 cm^3
• 极化性: 42.988518 Å^3
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.05
• LOG S: -3.85
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 7