2-{2-[4-(6-methoxypyridin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4-methyl-5,6,7,8-tetrahydroquinazoline

• ChemBase编号: 752192
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1nn(cc1c1cnc(cc1)OC)CCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: COc1ccc(cn1)c1nnn(c1)CCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H22N6O/c1-13-15-5-3-4-6-16(15)22-18(21-13)9-10-25-12-17(23-24-25)14-7-8-19(26-2)20-11-14/h7-8,11-12H,3-6,9-10H2,1-2H3
• InChIKey: WWCAWGURKDVXGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(6-methoxypyridin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4-methyl-5,6,7,8-tetrahydroquinazoline
• IUPAC传统名: 2-{2-[4-(6-methoxypyridin-3-yl)-1,2,3-triazol-1-yl]ethyl}-4-methyl-5,6,7,8-tetrahydroquinazoline
• 别名: 2-{2-[4-(6-methoxypyridin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4-methyl-5,6,7,8-tetrahydroquinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.005654
• LogD (pH = 7.4): 3.009672
• Log P: 3.0097232
• 摩尔折射率: 109.8393 cm^3
• 极化性: 38.412502 Å^3
• 极化表面积: 78.61 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: 6
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.11
• 极化表面积: 78.61 Å^2
• 可自由旋转的化学键: 5