1-(4-amino-5-cyanopyrimidin-2-yl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 756310
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1c(N2CCC(C(=O)O)(Oc3c(C)cccc3)CC2)ncc(c1N)C#N
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCC(CC1)(Oc1ccccc1C)C(=O)O
• InChI: InChI=1S/C18H19N5O3/c1-12-4-2-3-5-14(12)26-18(16(24)25)6-8-23(9-7-18)17-21-11-13(10-19)15(20)22-17/h2-5,11H,6-9H2,1H3,(H,24,25)(H2,20,21,22)
• InChIKey: IQCQELVYCONCSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-amino-5-cyanopyrimidin-2-yl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(4-amino-5-cyanopyrimidin-2-yl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(4-amino-5-cyanopyrimidin-2-yl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8900812
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.07780334
• LogD (pH = 7.4): -1.1366366
• Log P: 1.5467106
• 摩尔折射率: 96.9822 cm^3
• 极化性: 35.57114 Å^3
• 极化表面积: 125.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.33
• LOG S: -5.34
• 极化表面积: 125.36 Å^2
• 可自由旋转的化学键: 4