N-[2-(azepan-1-yl)ethyl]-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(propan-2-yl)propanamide

• ChemBase编号: 439399
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N(CCN1CCCCCC1)C(C)C
• Canonical SMILES: CC(N(C(=O)CCn1ccc(=O)[nH]c1=O)CCN1CCCCCC1)C
• InChI: InChI=1S/C18H30N4O3/c1-15(2)22(14-13-20-9-5-3-4-6-10-20)17(24)8-12-21-11-7-16(23)19-18(21)25/h7,11,15H,3-6,8-10,12-14H2,1-2H3,(H,19,23,25)
• InChIKey: IHTXWLKBXVWHTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(propan-2-yl)propanamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-isopropylpropanamide
• 别名: N-(2-azepan-1-ylethyl)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-isopropylpropanamide

理论计算性质

JChem

• Acid pKa: 9.8401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.416181
• LogD (pH = 7.4): -0.85038954
• Log P: 0.41274756
• 摩尔折射率: 97.1951 cm^3
• 极化性: 37.358223 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.47
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 7