6-methoxy-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 865246
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: C(N1CCOCC1)(CNc1ncnc(c1)OC)c1ncccc1
• Canonical SMILES: COc1ncnc(c1)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C16H21N5O2/c1-22-16-10-15(19-12-20-16)18-11-14(13-4-2-3-5-17-13)21-6-8-23-9-7-21/h2-5,10,12,14H,6-9,11H2,1H3,(H,18,19,20)
• InChIKey: XHIBKACDGQZPCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyrimidin-4-amine
• 别名: 6-methoxy-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.438677
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.93994427
• LogD (pH = 7.4): 1.1508263
• Log P: 1.1541303
• 摩尔折射率: 88.7787 cm^3
• 极化性: 33.4376 Å^3
• 极化表面积: 72.4 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: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -0.58
• 极化表面积: 72.4 Å^2
• 可自由旋转的化学键: 6