2,4-dimethoxy-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1,3,5-triazine

• ChemBase编号: 552450
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(nc(nc1OC)OC)c1cc(C(N2CCCC2)C)ccc1
• Canonical SMILES: COc1nc(OC)nc(n1)c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C17H22N4O2/c1-12(21-9-4-5-10-21)13-7-6-8-14(11-13)15-18-16(22-2)20-17(19-15)23-3/h6-8,11-12H,4-5,9-10H2,1-3H3
• InChIKey: ULKLMTYDKSWHCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethoxy-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1,3,5-triazine
• IUPAC传统名: 2,4-dimethoxy-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1,3,5-triazine
• 别名: 2,4-dimethoxy-6-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,3,5-triazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2760087
• LogD (pH = 7.4): 1.7238871
• Log P: 3.7316067
• 摩尔折射率: 101.2536 cm^3
• 极化性: 34.82229 Å^3
• 极化表面积: 60.37 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: 3.59
• LOG S: -3.55
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 5