4-methoxy-6-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]pyrimidin-2-amine

• ChemBase编号: 432691
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(N2CC(c3cc4c(cc(cc4)OC)cc3)OCC2)cc(nc1N)OC
• Canonical SMILES: COc1nc(N)nc(c1)N1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C20H22N4O3/c1-25-16-6-5-13-9-15(4-3-14(13)10-16)17-12-24(7-8-27-17)18-11-19(26-2)23-20(21)22-18/h3-6,9-11,17H,7-8,12H2,1-2H3,(H2,21,22,23)
• InChIKey: ATXNKCUHBJXBCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]pyrimidin-2-amine
• IUPAC传统名: 4-methoxy-6-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]pyrimidin-2-amine
• 别名: 4-methoxy-6-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.348494
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.148597
• LogD (pH = 7.4): 3.3267834
• Log P: 3.4364283
• 摩尔折射率: 105.1582 cm^3
• 极化性: 40.267216 Å^3
• 极化表面积: 82.73 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: 5
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.0
• 极化表面积: 82.73 Å^2
• 可自由旋转的化学键: 4