3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide

• ChemBase编号: 777949
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H23N5O3/c1-14-3-2-4-18(25)23(14)6-5-17(24)19-12-15-11-16(21-13-20-15)22-7-9-26-10-8-22/h2-4,11,13H,5-10,12H2,1H3,(H,19,24)
• InChIKey: PGWITRGYAVISGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide
• 别名: 3-(6-methyl-2-oxo-1(2H)-pyridinyl)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.051908
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.08420671
• LogD (pH = 7.4): -0.059548084
• Log P: -0.05922424
• 摩尔折射率: 100.8353 cm^3
• 极化性: 36.665237 Å^3
• 极化表面积: 87.66 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: -1.37
• LOG S: -1.95
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6