N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 619625
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)CCN1OCCCC1
• Canonical SMILES: O=C(CCN1CCCCO1)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C14H23N5O3/c1-11-10-13(21)18-14(17-11)16-6-5-15-12(20)4-8-19-7-2-3-9-22-19/h10H,2-9H2,1H3,(H,15,20)(H2,16,17,18,21)
• InChIKey: MJAVZJRYTSTIBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.10198
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1644094
• LogD (pH = 7.4): -1.1445142
• Log P: -1.1365442
• 摩尔折射率: 82.7574 cm^3
• 极化性: 31.380037 Å^3
• 极化表面积: 95.06 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: 3
• Log P: 0.32
• LOG S: -3.04
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 7