2-methyl-5-[4-({[4-(methylamino)pyrimidin-2-yl]amino}methyl)piperidin-1-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 540472
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c1c(=O)n(ncc1N1CCC(CNc2nc(ccn2)NC)CC1)C
• Canonical SMILES: CNc1ccnc(n1)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H23N7O/c1-17-14-3-6-18-16(21-14)19-10-12-4-7-23(8-5-12)13-9-15(24)22(2)20-11-13/h3,6,9,11-12H,4-5,7-8,10H2,1-2H3,(H2,17,18,19,21)
• InChIKey: PKOQTDYPRVFZJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-({[4-(methylamino)pyrimidin-2-yl]amino}methyl)piperidin-1-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-[4-({[4-(methylamino)pyrimidin-2-yl]amino}methyl)piperidin-1-yl]pyridazin-3-one
• 别名: 2-methyl-5-[4-({[4-(methylamino)pyrimidin-2-yl]amino}methyl)piperidin-1-yl]pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.961865
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.132397
• LogD (pH = 7.4): -0.05885083
• Log P: 0.16809909
• 摩尔折射率: 98.2022 cm^3
• 极化性: 34.314632 Å^3
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.12
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5