2-(2,4-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 863053
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: C1(=O)N(c2c(C(=O)N(CCc3c[nH]nc3)C)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C17H19N5O3/c1-21(8-6-12-10-18-19-11-12)16(24)13-4-2-3-5-14(13)22-9-7-15(23)20-17(22)25/h2-5,10-11H,6-9H2,1H3,(H,18,19)(H,20,23,25)
• InChIKey: ZWXCSOFLWLDUBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• 别名: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.123719
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2835955
• LogD (pH = 7.4): 0.28365463
• Log P: 0.2837375
• 摩尔折射率: 92.3466 cm^3
• 极化性: 34.189415 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.53
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5