2-{[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]methyl}-4-methyl-5,6,7,8-tetrahydroquinazoline

• ChemBase编号: 539043
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: n1(c(ncc1)c1ncc(cc1)CC)Cc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: CCc1ccc(nc1)c1nccn1Cc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H23N5/c1-3-15-8-9-18(22-12-15)20-21-10-11-25(20)13-19-23-14(2)16-6-4-5-7-17(16)24-19/h8-12H,3-7,13H2,1-2H3
• InChIKey: FQUKAVINILPDNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]methyl}-4-methyl-5,6,7,8-tetrahydroquinazoline
• IUPAC传统名: 2-{[2-(5-ethylpyridin-2-yl)imidazol-1-yl]methyl}-4-methyl-5,6,7,8-tetrahydroquinazoline
• 别名: 2-{[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]methyl}-4-methyl-5,6,7,8-tetrahydroquinazoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9397395
• LogD (pH = 7.4): 3.9433331
• Log P: 3.9433792
• 摩尔折射率: 108.5619 cm^3
• 极化性: 37.94228 Å^3
• 极化表面积: 56.49 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: 0
• Log P: 3.43
• LOG S: -4.56
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4