2-(2-{4-[(pyridin-2-yl)amino]piperidin-1-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 840271
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCC(Nc2ncccc2)CC1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C20H20N6O2/c27-19(28)14-4-9-21-17(13-14)16-5-10-23-20(25-16)26-11-6-15(7-12-26)24-18-3-1-2-8-22-18/h1-5,8-10,13,15H,6-7,11-12H2,(H,22,24)(H,27,28)
• InChIKey: HWZABYSVXJCJCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-[(pyridin-2-yl)amino]piperidin-1-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[4-(pyridin-2-ylamino)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[4-(pyridin-2-ylamino)piperidin-1-yl]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.646974
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.62641555
• LogD (pH = 7.4): -0.16425736
• Log P: 0.65314996
• 摩尔折射率: 106.4598 cm^3
• 极化性: 40.380703 Å^3
• 极化表面积: 104.13 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: 2.76
• LOG S: -4.3
• 极化表面积: 104.13 Å^2
• 可自由旋转的化学键: 5