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

• ChemBase编号: 844429
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCc1ncncc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NCc1ccncn1
• InChI: InChI=1S/C18H20N8O/c27-18(20-9-16-5-7-19-13-21-16)12-26-17(22-23-24-26)11-25-8-6-14-3-1-2-4-15(14)10-25/h1-5,7,13H,6,8-12H2,(H,20,27)
• InChIKey: LREQXQIYKJTWSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyrimidin-4-ylmethyl)-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-(pyrimidin-4-ylmethyl)acetamide
• 别名: 2-[5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1H-tetrazol-1-yl]-N-(pyrimidin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.883981
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.4535922
• LogD (pH = 7.4): -0.09828454
• Log P: -0.09121204
• 摩尔折射率: 112.8847 cm^3
• 极化性: 37.629005 Å^3
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.88
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 6