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

• ChemBase编号: 444575
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: C(N1CCOCC1)(CNc1ncnc(c1)CN)c1ncccc1
• Canonical SMILES: NCc1ncnc(c1)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C16H22N6O/c17-10-13-9-16(21-12-20-13)19-11-15(14-3-1-2-4-18-14)22-5-7-23-8-6-22/h1-4,9,12,15H,5-8,10-11,17H2,(H,19,20,21)
• InChIKey: CGPTUJBJWWHPAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.98444
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.933345
• LogD (pH = 7.4): -1.1324092
• Log P: -0.07541562
• 摩尔折射率: 89.9532 cm^3
• 极化性: 34.27184 Å^3
• 极化表面积: 89.19 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: 2
• Log P: -1.13
• LOG S: 0.5
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 6