6-cyclopropyl-2-(4-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 365770
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: n1c([nH]c(=O)cc1C1CC1)c1ccc(CN2C(CC2)c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)C1CCN1Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C1CC1
• InChI: InChI=1S/C24H25N3O2/c1-29-20-4-2-3-19(13-20)22-11-12-27(22)15-16-5-7-18(8-6-16)24-25-21(17-9-10-17)14-23(28)26-24/h2-8,13-14,17,22H,9-12,15H2,1H3,(H,25,26,28)
• InChIKey: WYKUBRCLXUGOQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.094104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1268133
• LogD (pH = 7.4): 2.855232
• Log P: 3.1739209
• 摩尔折射率: 115.2178 cm^3
• 极化性: 43.716736 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.88
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6