5-[4-(aminomethyl)piperidin-1-yl]-2-({9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 479171
• 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(N3CCC(CC3)CN)cn1)c(ccc2)C
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)Cc1cc(=O)n2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H24N6O2/c1-14-3-2-6-25-18(27)9-16(23-20(14)25)13-26-19(28)10-17(12-22-26)24-7-4-15(11-21)5-8-24/h2-3,6,9-10,12,15H,4-5,7-8,11,13,21H2,1H3
• InChIKey: FTFJREAYEGNHMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(aminomethyl)piperidin-1-yl]-2-({9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(aminomethyl)piperidin-1-yl]-2-({9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)pyridazin-3-one
• 别名: 2-{[4-[4-(aminomethyl)piperidin-1-yl]-6-oxopyridazin-1(6H)-yl]methyl}-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1427717
• LogD (pH = 7.4): -2.7301426
• Log P: -0.11853846
• 摩尔折射率: 111.1393 cm^3
• 极化性: 40.232784 Å^3
• 极化表面积: 94.6 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: 1
• Log P: 0.38
• LOG S: -2.3
• 极化表面积: 98.52 Å^2
• 可自由旋转的化学键: 4