2-({6-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 686010
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(N2CC(c3cc4c(cc(cc4)OC)cc3)OCC2)cc(ncn1)NCCO
• Canonical SMILES: OCCNc1ncnc(c1)N1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C21H24N4O3/c1-27-18-5-4-15-10-17(3-2-16(15)11-18)19-13-25(7-9-28-19)21-12-20(22-6-8-26)23-14-24-21/h2-5,10-12,14,19,26H,6-9,13H2,1H3,(H,22,23,24)
• InChIKey: ULYRRIZENXUZCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({6-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-({6-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]pyrimidin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.585678
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.141157
• LogD (pH = 7.4): 2.3848252
• Log P: 2.5269158
• 摩尔折射率: 110.5347 cm^3
• 极化性: 42.045338 Å^3
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.45
• LOG S: -4.92
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 6