4-({[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 759215
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NCc1n[nH]c(=O)c2c1cccc2
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NCc1n[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C20H21N7O/c1-3-10-27-12-16(13(2)26-27)17-8-9-21-20(23-17)22-11-18-14-6-4-5-7-15(14)19(28)25-24-18/h4-9,12H,3,10-11H2,1-2H3,(H,25,28)(H,21,22,23)
• InChIKey: NZVGRTYTTIDNIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-({[4-(3-methyl-1-propylpyrazol-4-yl)pyrimidin-2-yl]amino}methyl)-2H-phthalazin-1-one
• 别名: 4-({[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-2-pyrimidinyl]amino}methyl)-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 11.034132
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2071247
• LogD (pH = 7.4): 2.2091823
• Log P: 2.209299
• 摩尔折射率: 119.831 cm^3
• 极化性: 40.741135 Å^3
• 极化表面积: 97.09 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: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.64
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6