4-(2-methoxyphenoxy)-1-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid

• ChemBase编号: 765866
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1c(N2CCC(C(=O)O)(Oc3c(OC)cccc3)CC2)cc(nc1NC)C
• Canonical SMILES: CNc1nc(cc(n1)C)N1CCC(CC1)(Oc1ccccc1OC)C(=O)O
• InChI: InChI=1S/C19H24N4O4/c1-13-12-16(22-18(20-2)21-13)23-10-8-19(9-11-23,17(24)25)27-15-7-5-4-6-14(15)26-3/h4-7,12H,8-11H2,1-3H3,(H,24,25)(H,20,21,22)
• InChIKey: NGBYHZCQVOBONN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
• 别名: 4-(2-methoxyphenoxy)-1-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3013642
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.069758035
• LogD (pH = 7.4): -0.04854034
• Log P: 0.0647609
• 摩尔折射率: 102.7675 cm^3
• 极化性: 38.089012 Å^3
• 极化表面积: 96.81 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: 6
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.85
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 6