N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-3-(pyridin-3-yl)propanamide

• ChemBase编号: 667426
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H21N5O2/c23-17(4-3-14-2-1-5-18-11-14)19-12-15-10-16(21-13-20-15)22-6-8-24-9-7-22/h1-2,5,10-11,13H,3-4,6-9,12H2,(H,19,23)
• InChIKey: VGJKPTCYMQCSMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-3-(pyridin-3-yl)propanamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.842016
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5041651
• LogD (pH = 7.4): 0.6194133
• Log P: 0.62105936
• 摩尔折射率: 91.0999 cm^3
• 极化性: 34.287796 Å^3
• 极化表面积: 80.24 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: -1.23
• LOG S: -0.55
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6