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

• ChemBase编号: 718003
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C19H19N7O2/c27-17(28)13-2-8-20-16(12-13)15-3-9-23-19(25-15)26-10-4-14(5-11-26)24-18-21-6-1-7-22-18/h1-3,6-9,12,14H,4-5,10-11H2,(H,27,28)(H,21,22,24)
• InChIKey: YRUSOSIKDAMHGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8384523
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -0.17232573
• LogD (pH = 7.4): -1.6120458
• Log P: 1.0699599
• 摩尔折射率: 104.9135 cm^3
• 极化性: 39.500336 Å^3
• 极化表面积: 117.02 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: 7
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.76
• 极化表面积: 117.02 Å^2
• 可自由旋转的化学键: 5