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

• ChemBase编号: 372045
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C17H21N5O3/c1-12-10-13(2)22(17(25)21-12)9-5-15(23)19-7-8-20-16(24)14-4-3-6-18-11-14/h3-4,6,10-11H,5,7-9H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: DOUNKRDEVPEGTP-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-[2-(pyridin-3-ylformamido)ethyl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(pyridin-3-ylformamido)ethyl]propanamide
• 别名: N-(2-{[3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanoyl]amino}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.811857
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1795902
• LogD (pH = 7.4): -1.1745532
• Log P: -1.1744883
• 摩尔折射率: 93.6812 cm^3
• 极化性: 34.75048 Å^3
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.02
• LOG S: -3.0
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 7