N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 339720
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCn1c(=O)nc(cc1C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H21N5O3/c1-12-10-13(2)23(19(27)21-12)9-8-20-17(25)11-24-18(26)16-7-5-4-6-15(16)14(3)22-24/h4-7,10H,8-9,11H2,1-3H3,(H,20,25)
• InChIKey: ZYNRGUCQGIDUDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.929532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18268076
• LogD (pH = 7.4): -0.18268059
• Log P: -0.18268058
• 摩尔折射率: 101.9986 cm^3
• 极化性: 37.461494 Å^3
• 极化表面积: 94.44 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: 5
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.35
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 5