2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}acetamide

• ChemBase编号: 641120
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)NCCc1cc(N2CCCC2)ncn1
• Canonical SMILES: O=C(Cn1nc(C)c(cc1=O)C)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C18H24N6O2/c1-13-9-18(26)24(22-14(13)2)11-17(25)19-6-5-15-10-16(21-12-20-15)23-7-3-4-8-23/h9-10,12H,3-8,11H2,1-2H3,(H,19,25)
• InChIKey: DONVZOPJDJJDHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(3,4-dimethyl-6-oxopyridazin-1-yl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}acetamide
• 别名: 2-(3,4-dimethyl-6-oxo-1(6H)-pyridazinyl)-N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.969221
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.37984705
• LogD (pH = 7.4): 0.4439093
• Log P: 0.44479194
• 摩尔折射率: 100.2319 cm^3
• 极化性: 36.93437 Å^3
• 极化表面积: 90.79 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: 1
• Log P: -0.92
• LOG S: -2.32
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6