2-{2-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 827905
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CCC(c2cc(ncn2)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncnc(c1)O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H19N5O3/c25-17-9-16(20-12-21-17)13-5-7-23(8-6-13)18(26)11-24-19(27)15-4-2-1-3-14(15)10-22-24/h1-4,9-10,12-13H,5-8,11H2,(H,20,21,25)
• InChIKey: RPLBYHWKOYEURC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}phthalazin-1-one
• 别名: 2-{2-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.725237
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1004092
• LogD (pH = 7.4): 1.1003917
• Log P: 1.100412
• 摩尔折射率: 100.1208 cm^3
• 极化性: 36.819916 Å^3
• 极化表面积: 98.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.71
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3