6-(morpholin-4-yl)-N-[3-(pyridin-4-yl)propyl]pyrimidin-4-amine

• ChemBase编号: 825378
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(cc(ncn1)NCCCc1ccncc1)N1CCOCC1
• Canonical SMILES: C(Cc1ccncc1)CNc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C16H21N5O/c1(2-14-3-6-17-7-4-14)5-18-15-12-16(20-13-19-15)21-8-10-22-11-9-21/h3-4,6-7,12-13H,1-2,5,8-11H2,(H,18,19,20)
• InChIKey: RHMJQBCJUITEFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(morpholin-4-yl)-N-[3-(pyridin-4-yl)propyl]pyrimidin-4-amine
• IUPAC传统名: 6-(morpholin-4-yl)-N-[3-(pyridin-4-yl)propyl]pyrimidin-4-amine
• 别名: 6-morpholin-4-yl-N-(3-pyridin-4-ylpropyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.08423913
• LogD (pH = 7.4): 1.6832494
• Log P: 1.8410026
• 摩尔折射率: 88.8579 cm^3
• 极化性: 32.284138 Å^3
• 极化表面积: 63.17 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -1.82
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6