N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-propylpyridine-4-carboxamide

• ChemBase编号: 315221
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)c1cc(ncc1)CCC
• Canonical SMILES: CCCc1nccc(c1)C(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H23N5O2/c1-2-3-15-10-14(4-5-19-15)18(24)20-12-16-11-17(22-13-21-16)23-6-8-25-9-7-23/h4-5,10-11,13H,2-3,6-9,12H2,1H3,(H,20,24)
• InChIKey: ZVHSYWCBIZBVFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-propylpyridine-4-carboxamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-propylpyridine-4-carboxamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2-propylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.08334
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4378107
• LogD (pH = 7.4): 1.4723486
• Log P: 1.4728
• 摩尔折射率: 96.2669 cm^3
• 极化性: 35.838444 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: 0.6
• LOG S: -2.2
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6