6-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-2-(6-methylpyridin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 775493
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(nc(cc(=O)[nH]1)C1CCN(c2nnc(cc2)C)CC1)c1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)c1[nH]c(=O)cc(n1)C1CCN(CC1)c1ccc(nn1)C
• InChI: InChI=1S/C20H22N6O/c1-13-3-5-16(12-21-13)20-22-17(11-19(27)23-20)15-7-9-26(10-8-15)18-6-4-14(2)24-25-18/h3-6,11-12,15H,7-10H2,1-2H3,(H,22,23,27)
• InChIKey: VGQJDMFTSHTTFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-2-(6-methylpyridin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-2-(6-methylpyridin-3-yl)-3H-pyrimidin-4-one
• 别名: 6-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-2-(6-methylpyridin-3-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.022126
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.96789527
• LogD (pH = 7.4): 1.0013422
• Log P: 1.0109653
• 摩尔折射率: 106.9043 cm^3
• 极化性: 38.711872 Å^3
• 极化表面积: 83.37 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: 1
• Log P: 1.15
• LOG S: -2.83
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3