6-methyl-2-({2-[5-methyl-5-(4-methylpent-3-en-1-yl)-2-oxopiperidin-1-yl]ethyl}amino)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 375346
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: [nH]1c(nc(cc1=O)C)NCCN1C(=O)CCC(C1)(CCC=C(C)C)C
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)CCNc1nc(C)cc(=O)[nH]1)C
• InChI: InChI=1S/C19H30N4O2/c1-14(2)6-5-8-19(4)9-7-17(25)23(13-19)11-10-20-18-21-15(3)12-16(24)22-18/h6,12H,5,7-11,13H2,1-4H3,(H2,20,21,22,24)
• InChIKey: MOSIPHQOMKYRST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({2-[5-methyl-5-(4-methylpent-3-en-1-yl)-2-oxopiperidin-1-yl]ethyl}amino)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-({2-[5-methyl-5-(4-methylpent-3-en-1-yl)-2-oxopiperidin-1-yl]ethyl}amino)-3H-pyrimidin-4-one
• 别名: 6-methyl-2-({2-[5-methyl-5-(4-methylpent-3-en-1-yl)-2-oxopiperidin-1-yl]ethyl}amino)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.102012
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9775792
• LogD (pH = 7.4): 2.005913
• Log P: 2.0140178
• 摩尔折射率: 101.2011 cm^3
• 极化性: 38.0664 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.88
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7