4-(2-methoxypyridin-3-yl)-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 820949
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(nc(nc2c1CCCC2)N(C)C)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1c1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C16H20N4O/c1-20(2)16-18-13-9-5-4-7-11(13)14(19-16)12-8-6-10-17-15(12)21-3/h6,8,10H,4-5,7,9H2,1-3H3
• InChIKey: ZDHSOKWOBQAWJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxypyridin-3-yl)-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: 4-(2-methoxypyridin-3-yl)-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: 4-(2-methoxypyridin-3-yl)-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4121795
• LogD (pH = 7.4): 3.4148903
• Log P: 3.414925
• 摩尔折射率: 83.5393 cm^3
• 极化性: 32.427486 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.45
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 3