N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase编号: 860014
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)C(c1n[nH]c(=O)c2c1cccc2)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H21N5O3/c1-11-10-12(2)24(19(27)21-11)9-8-20-17(25)13(3)16-14-6-4-5-7-15(14)18(26)23-22-16/h4-7,10,13H,8-9H2,1-3H3,(H,20,25)(H,23,26)
• InChIKey: SKQAQDSYKTWHTI-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-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.043451
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.55087346
• LogD (pH = 7.4): 0.5507873
• Log P: 0.55087477
• 摩尔折射率: 101.9359 cm^3
• 极化性: 37.461082 Å^3
• 极化表面积: 103.23 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: 2
• Log P: -0.39
• LOG S: -2.86
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 5