4-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 614409
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H20N6O2/c26-17-15-7-2-1-6-14(15)16(23-24-17)18(27)22-11-13-5-3-10-25(12-13)19-20-8-4-9-21-19/h1-2,4,6-9,13H,3,5,10-12H2,(H,22,27)(H,24,26)
• InChIKey: UAVOPRFVTOPTSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: 4-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-3H-phthalazine-1-carboxamide
• 别名: 4-oxo-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-3,4-dihydrophthalazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.811046
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3844832
• LogD (pH = 7.4): 1.3865436
• Log P: 1.3867211
• 摩尔折射率: 101.7892 cm^3
• 极化性: 37.331203 Å^3
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.33
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 4