2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide

• ChemBase编号: 463580
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1nc2c(c(n1)C)CCCC2)C)C
• Canonical SMILES: O=C(CC1C(=O)N(C(=O)N1C)C)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C17H23N5O3/c1-10-11-6-4-5-7-12(11)20-14(19-10)9-18-15(23)8-13-16(24)22(3)17(25)21(13)2/h13H,4-9H2,1-3H3,(H,18,23)
• InChIKey: NKOCMWZZGUHWHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]acetamide

理论计算性质

Provided by Chembridge

• Log P: -0.57
• LOG S: -2.54
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 90.5252 cm^3
• 极化性: 34.496555 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.046173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28156146
• LogD (pH = 7.4): 0.2816957
• Log P: 0.28169832