4-[1-(adamantane-1-carbonyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine

• ChemBase编号: 393887
• 分子式: C28H35N3O
• 平均质量: 429.597
• 单一同位素质量: 429.27801276
• SMILES: C12(C(=O)N3CC(c4c(c5cc(ccc5)C)cnc(n4)C)CCC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCCN(C1)C(=O)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C28H35N3O/c1-18-5-3-6-23(9-18)25-16-29-19(2)30-26(25)24-7-4-8-31(17-24)27(32)28-13-20-10-21(14-28)12-22(11-20)15-28/h3,5-6,9,16,20-22,24H,4,7-8,10-15,17H2,1-2H3
• InChIKey: GBUAHRJNLBNLLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(adamantane-1-carbonyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine
• IUPAC传统名: 4-[1-(adamantane-1-carbonyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine
• 别名: 4-[1-(1-adamantylcarbonyl)-3-piperidinyl]-2-methyl-5-(3-methylphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.3440022
• LogD (pH = 7.4): 5.3441644
• Log P: 5.3441663
• 摩尔折射率: 127.7037 cm^3
• 极化性: 50.81365 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.33
• LOG S: -6.51
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3