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

• ChemBase编号: 454148
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(CCCN1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)CCn1c(C)cc(nc1=O)C)CCCN1CCOCC1
• InChI: InChI=1S/C18H30N4O3/c1-4-21(8-5-7-20-10-12-25-13-11-20)17(23)6-9-22-16(3)14-15(2)19-18(22)24/h14H,4-13H2,1-3H3
• InChIKey: VMJKDNUOXWXILJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-ethyl-N-[3-(morpholin-4-yl)propyl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-ethyl-N-[3-(morpholin-4-yl)propyl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-ethyl-N-(3-morpholin-4-ylpropyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8063976
• LogD (pH = 7.4): -0.51170474
• Log P: -0.39226523
• 摩尔折射率: 99.3783 cm^3
• 极化性: 37.564255 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.71
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8