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

• ChemBase编号: 521039
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: n1[nH]c(=O)c2c(c1CNc1ncnc(c1)CCN)cccc2
• Canonical SMILES: NCCc1ncnc(c1)NCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C15H16N6O/c16-6-5-10-7-14(19-9-18-10)17-8-13-11-3-1-2-4-12(11)15(22)21-20-13/h1-4,7,9H,5-6,8,16H2,(H,21,22)(H,17,18,19)
• InChIKey: VQTMAVYDOMGXFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.049281
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9207578
• LogD (pH = 7.4): -2.0092986
• Log P: -0.06859426
• 摩尔折射率: 85.3174 cm^3
• 极化性: 30.911098 Å^3
• 极化表面积: 105.29 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: 3
• Log P: -0.16
• LOG S: -2.54
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5