2-(2-{[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino}ethyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 630957
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nc(cc(n1)CC)NCCn1c(=O)c2c(cn1)cccc2)N(C)C
• Canonical SMILES: CCc1cc(NCCn2ncc3c(c2=O)cccc3)nc(n1)N(C)C
• InChI: InChI=1S/C18H22N6O/c1-4-14-11-16(22-18(21-14)23(2)3)19-9-10-24-17(25)15-8-6-5-7-13(15)12-20-24/h5-8,11-12H,4,9-10H2,1-3H3,(H,19,21,22)
• InChIKey: UBHZSSRNGCUDPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino}ethyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-(2-{[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino}ethyl)phthalazin-1-one
• 别名: 2-(2-{[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino}ethyl)phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 19.83431
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0418957
• LogD (pH = 7.4): 2.3389542
• Log P: 2.7777472
• 摩尔折射率: 101.9278 cm^3
• 极化性: 36.045574 Å^3
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.8
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6