2-methyl-1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}pentane-1,4-dione

• ChemBase编号: 347328
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)C(CC(=O)C)C)CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: CC(=O)CC(C(=O)N1CCCC(C1)c1nc(C)ncc1c1cccc(c1)C)C
• InChI: InChI=1S/C23H29N3O2/c1-15-7-5-8-19(11-15)21-13-24-18(4)25-22(21)20-9-6-10-26(14-20)23(28)16(2)12-17(3)27/h5,7-8,11,13,16,20H,6,9-10,12,14H2,1-4H3
• InChIKey: BJPYYRVFMBRKBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}pentane-1,4-dione
• IUPAC传统名: 2-methyl-1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}pentane-1,4-dione
• 别名: 4-methyl-5-{3-[2-methyl-5-(3-methylphenyl)-4-pyrimidinyl]-1-piperidinyl}-5-oxo-2-pentanone

理论计算性质

JChem

• LogD (pH = 5.5): 3.5516455
• LogD (pH = 7.4): 3.5517707
• Log P: 3.5517724
• 摩尔折射率: 110.978 cm^3
• 极化性: 43.83884 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.02469
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 2.49
• LOG S: -4.76
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0