5-(4-methyl-1,4-diazepan-1-yl)-2-({6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 741979
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n12c(nc(cc1=O)Cn1c(=O)cc(cn1)N1CCN(CCC1)C)cccc2C
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)Cc1cc(=O)n2c(n1)cccc2C
• InChI: InChI=1S/C20H24N6O2/c1-15-5-3-6-18-22-16(11-20(28)26(15)18)14-25-19(27)12-17(13-21-25)24-8-4-7-23(2)9-10-24/h3,5-6,11-13H,4,7-10,14H2,1-2H3
• InChIKey: NWWQSUCJEHNODE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-1,4-diazepan-1-yl)-2-({6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-methyl-1,4-diazepan-1-yl)-2-({6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)pyridazin-3-one
• 别名: 6-methyl-2-{[4-(4-methyl-1,4-diazepan-1-yl)-6-oxopyridazin-1(6H)-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• LogD (pH = 7.4): -1.5569717
• Log P: -0.07671547
• 摩尔折射率: 113.317 cm^3
• 极化性: 40.232784 Å^3
• 极化表面积: 71.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.2065024

Provided by Chembridge

• Log P: 0.95
• LOG S: -2.79
• 极化表面积: 75.74 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0