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

• ChemBase编号: 433153
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(N2CC(c3cc4c(cc(cc4)OC)cc3)OCC2)ccnc1N
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)c1ccnc(n1)N
• InChI: InChI=1S/C19H20N4O2/c1-24-16-5-4-13-10-15(3-2-14(13)11-16)17-12-23(8-9-25-17)18-6-7-21-19(20)22-18/h2-7,10-11,17H,8-9,12H2,1H3,(H2,20,21,22)
• InChIKey: WAQYNWMITVUSPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.82376
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6972672
• LogD (pH = 7.4): 2.7702205
• Log P: 2.9996421
• 摩尔折射率: 98.3815 cm^3
• 极化性: 37.75268 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: 2.85
• LOG S: -4.09
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 3