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

• ChemBase编号: 419195
• 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)NC1CCN(c2nccnc2)CC1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NC1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C19H19N7O2/c27-18(28)13-1-5-21-16(11-13)15-2-6-23-19(25-15)24-14-3-9-26(10-4-14)17-12-20-7-8-22-17/h1-2,5-8,11-12,14H,3-4,9-10H2,(H,27,28)(H,23,24,25)
• InChIKey: BEDCRCRQCONDGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6789672
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -0.77021176
• LogD (pH = 7.4): -2.2097695
• Log P: 0.756308
• 摩尔折射率: 104.3029 cm^3
• 极化性: 39.497063 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: 1.17
• LOG S: -2.95
• 极化表面积: 117.02 Å^2
• 可自由旋转的化学键: 5