N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 775055
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H25N5O3/c1-14-12-15(2)24(19(26)22-14)7-6-21-18(25)17(16-4-3-5-20-13-16)23-8-10-27-11-9-23/h3-5,12-13,17H,6-11H2,1-2H3,(H,21,25)
• InChIKey: WUEHJJXEQOVGKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.034493
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.66775733
• LogD (pH = 7.4): -0.5526399
• Log P: -0.5509648
• 摩尔折射率: 102.3692 cm^3
• 极化性: 38.89581 Å^3
• 极化表面积: 87.13 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: 6
• 质子供体: 1
• Log P: -1.09
• LOG S: -0.99
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6