5-(2-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-2-oxoethyl)-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 668633
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-13-20-11-14(19(25)21-13)10-18(24)23-9-3-4-16(12-23)22-15-5-7-17(26-2)8-6-15/h5-8,11,16,22H,3-4,9-10,12H2,1-2H3,(H,20,21,25)
• InChIKey: SUCZYPKGPMTRDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-2-oxoethyl)-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(2-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-2-oxoethyl)-2-methyl-3H-pyrimidin-4-one
• 别名: 5-(2-{3-[(4-methoxyphenyl)amino]-1-piperidinyl}-2-oxoethyl)-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.235209
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.01848629
• LogD (pH = 7.4): 0.22375299
• Log P: 0.23359522
• 摩尔折射率: 99.546 cm^3
• 极化性: 37.548183 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.49
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5