6-methyl-N-[3-(morpholin-4-yl)propyl]-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 737497
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(nc(cc(n1)C)NCCCN1CCOCC1)c1cnccc1
• Canonical SMILES: Cc1cc(NCCCN2CCOCC2)nc(n1)c1cccnc1
• InChI: InChI=1S/C17H23N5O/c1-14-12-16(19-6-3-7-22-8-10-23-11-9-22)21-17(20-14)15-4-2-5-18-13-15/h2,4-5,12-13H,3,6-11H2,1H3,(H,19,20,21)
• InChIKey: ICAUDPRWYMXVTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[3-(morpholin-4-yl)propyl]-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: 6-methyl-N-[3-(morpholin-4-yl)propyl]-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: 6-methyl-N-(3-morpholin-4-ylpropyl)-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6993549
• LogD (pH = 7.4): 1.16075
• Log P: 1.3293422
• 摩尔折射率: 103.0343 cm^3
• 极化性: 35.199818 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: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.37
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6