2-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 836826
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)Cc1nc(cc(n1)C)C
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)Cc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H24N6O/c1-13-9-14(2)20-16(19-13)12-23-17(24)10-15(11-18-23)22-6-4-5-21(3)7-8-22/h9-11H,4-8,12H2,1-3H3
• InChIKey: AWLNQIJNNAWNFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
• 别名: 2-[(4,6-dimethyl-2-pyrimidinyl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.8317022
• LogD (pH = 7.4): -1.1289223
• Log P: 0.35244152
• 摩尔折射率: 95.4379 cm^3
• 极化性: 35.228905 Å^3
• 极化表面积: 64.93 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: 5
• 质子供体: 0
• Log P: 0.06
• LOG S: -2.96
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3