2-methyl-6-{1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 362065
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C1(C(=O)N2CCC(c3nc([nH]c(=O)c3)C)CC2)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)N1CCC(CC1)c1nc(C)[nH]c(=O)c1
• InChI: InChI=1S/C21H25N3O2/c1-14-3-5-17(6-4-14)21(9-10-21)20(26)24-11-7-16(8-12-24)18-13-19(25)23-15(2)22-18/h3-6,13,16H,7-12H2,1-2H3,(H,22,23,25)
• InChIKey: NAEQQJNYOKYEJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-6-{1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-4-yl}-3H-pyrimidin-4-one
• 别名: 2-methyl-6-(1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}piperidin-4-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.286712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0334237
• LogD (pH = 7.4): 2.0285587
• Log P: 2.0335178
• 摩尔折射率: 101.9969 cm^3
• 极化性: 38.58777 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.36
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3