1-(4-amino-5-methylpyrimidin-2-yl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 678876
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(N2CCC(C(=O)O)(Cc3cc(OC)ccc3)CC2)ncc(c1N)C
• Canonical SMILES: COc1cccc(c1)CC1(CCN(CC1)c1ncc(c(n1)N)C)C(=O)O
• InChI: InChI=1S/C19H24N4O3/c1-13-12-21-18(22-16(13)20)23-8-6-19(7-9-23,17(24)25)11-14-4-3-5-15(10-14)26-2/h3-5,10,12H,6-9,11H2,1-2H3,(H,24,25)(H2,20,21,22)
• InChIKey: YWBNXVDJMBJHQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-amino-5-methylpyrimidin-2-yl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(4-amino-5-methylpyrimidin-2-yl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
• 别名: 1-(4-amino-5-methylpyrimidin-2-yl)-4-(3-methoxybenzyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8798835
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4721069
• LogD (pH = 7.4): 0.90926117
• Log P: 1.4949032
• 摩尔折射率: 101.1941 cm^3
• 极化性: 37.383823 Å^3
• 极化表面积: 101.57 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: 5
• 质子供体: 2
• Log P: 3.71
• LOG S: -4.57
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 5