2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

• ChemBase编号: 677308
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H23N5O2/c1-13-19(17-7-8-22-9-15(17)10-23-13)11-24-20(27)12-26-21(28)18-6-4-3-5-16(18)14(2)25-26/h3-6,10,22H,7-9,11-12H2,1-2H3,(H,24,27)
• InChIKey: DXCDDEAYYFDFNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.754128
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8390148
• LogD (pH = 7.4): -1.3067771
• Log P: 0.18983512
• 摩尔折射率: 107.3013 cm^3
• 极化性: 40.26335 Å^3
• 极化表面积: 86.69 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: -0.61
• LOG S: -1.44
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4