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

• ChemBase编号: 828532
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1([nH]c(=O)cc(n1)C)c1cc(CN(C2CC2)Cc2ccc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(cc1)CN(C1CC1)Cc1cccc(c1)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C23H25N3O2/c1-16-12-22(27)25-23(24-16)19-5-3-4-18(13-19)15-26(20-8-9-20)14-17-6-10-21(28-2)11-7-17/h3-7,10-13,20H,8-9,14-15H2,1-2H3,(H,24,25,27)
• InChIKey: YSZHNCJFJYMWPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.168862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6693668
• LogD (pH = 7.4): 2.4176571
• Log P: 3.187683
• 摩尔折射率: 112.669 cm^3
• 极化性: 42.606285 Å^3
• 极化表面积: 53.93 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: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.66
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7