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

• ChemBase编号: 329700
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c(N2CC(c3cc4c(cc(cc4)OC)cc3)OCC2)cc(nc1N)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H22N4O2/c1-13-9-19(23-20(21)22-13)24-7-8-26-18(12-24)16-4-3-15-11-17(25-2)6-5-14(15)10-16/h3-6,9-11,18H,7-8,12H2,1-2H3,(H2,21,22,23)
• InChIKey: NLCPHSRWHMTTIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.015064
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2980714
• LogD (pH = 7.4): 2.4586782
• Log P: 3.1310122
• 摩尔折射率: 102.973 cm^3
• 极化性: 39.517498 Å^3
• 极化表面积: 73.5 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: 1
• Log P: 3.31
• LOG S: -4.58
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 3