2-(2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}ethyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 817130
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(=O)n(ncc2c1cccc2)CCNc1nc(nc(c1)C)c1cnccc1
• Canonical SMILES: Cc1cc(NCCn2ncc3c(c2=O)cccc3)nc(n1)c1cccnc1
• InChI: InChI=1S/C20H18N6O/c1-14-11-18(25-19(24-14)16-6-4-8-21-12-16)22-9-10-26-20(27)17-7-3-2-5-15(17)13-23-26/h2-8,11-13H,9-10H2,1H3,(H,22,24,25)
• InChIKey: RYXZCHBLNWOGGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}ethyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-(2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}ethyl)phthalazin-1-one
• 别名: 2-{2-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl}phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 19.407568
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.179977
• LogD (pH = 7.4): 2.7039034
• Log P: 2.7171006
• 摩尔折射率: 116.1805 cm^3
• 极化性: 38.7539 Å^3
• 极化表面积: 83.37 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: 1.8
• LOG S: -3.35
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5