1-[4-(methylamino)pyrimidin-2-yl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 657294
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1c(N2CCC(C(=O)O)(Oc3c(nccc3)C)CC2)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)(Oc1cccnc1C)C(=O)O
• InChI: InChI=1S/C17H21N5O3/c1-12-13(4-3-8-19-12)25-17(15(23)24)6-10-22(11-7-17)16-20-9-5-14(18-2)21-16/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,23,24)(H,18,20,21)
• InChIKey: YTLSUEMRZJKGQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(methylamino)pyrimidin-2-yl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[4-(methylamino)pyrimidin-2-yl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-[4-(methylamino)pyrimidin-2-yl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1089995
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.88165855
• LogD (pH = 7.4): -0.9996305
• Log P: -0.6969368
• 摩尔折射率: 94.1474 cm^3
• 极化性: 34.683254 Å^3
• 极化表面积: 100.47 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: 6
• 质子供体: 2
• Log P: 3.0
• LOG S: -3.87
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 5