2-amino-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 559292
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)c1nc(nc(c1)C(C)C)N
• Canonical SMILES: Nc1nc(cc(n1)C(=O)NCCn1ncc2c(c1=O)cccc2)C(C)C
• InChI: InChI=1S/C18H20N6O2/c1-11(2)14-9-15(23-18(19)22-14)16(25)20-7-8-24-17(26)13-6-4-3-5-12(13)10-21-24/h3-6,9-11H,7-8H2,1-2H3,(H,20,25)(H2,19,22,23)
• InChIKey: YBXSGHXTYSHZDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-isopropyl-N-[2-(1-oxophthalazin-2-yl)ethyl]pyrimidine-4-carboxamide
• 别名: 2-amino-6-isopropyl-N-[2-(1-oxophthalazin-2(1H)-yl)ethyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.118518
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7761841
• LogD (pH = 7.4): 1.7766881
• Log P: 1.7766945
• 摩尔折射率: 99.8699 cm^3
• 极化性: 35.94212 Å^3
• 极化表面积: 113.57 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: 1.59
• LOG S: -3.13
• 极化表面积: 115.79 Å^2
• 可自由旋转的化学键: 5