2-butyl-6-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 597876
• 分子式: C17H22ClN5O
• 平均质量: 347.84248
• 单一同位素质量: 347.15128803
• SMILES: n1c(cc(=O)[nH]c1CCCC)C1CCN(c2nnc(cc2)Cl)CC1
• Canonical SMILES: CCCCc1nc(cc(=O)[nH]1)C1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C17H22ClN5O/c1-2-3-4-15-19-13(11-17(24)20-15)12-7-9-23(10-8-12)16-6-5-14(18)21-22-16/h5-6,11-12H,2-4,7-10H2,1H3,(H,19,20,24)
• InChIKey: YLFXVNNIUGPXGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.254823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5253534
• LogD (pH = 7.4): 2.520282
• Log P: 2.525618
• 摩尔折射率: 98.9027 cm^3
• 极化性: 35.827076 Å^3
• 极化表面积: 70.48 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: 1
• Log P: 2.29
• LOG S: -3.69
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5