N-(2-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}ethyl)pyridine-4-carboxamide

• ChemBase编号: 324271
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCCNC(=O)c1ccncc1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCCNC(=O)c1ccncc1
• InChI: InChI=1S/C17H22N6O2/c24-14-2-1-11-23(12-14)15-5-8-20-17(22-15)21-10-9-19-16(25)13-3-6-18-7-4-13/h3-8,14,24H,1-2,9-12H2,(H,19,25)(H,20,21,22)
• InChIKey: YGPHAYFHDMAMEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}ethyl)pyridine-4-carboxamide
• IUPAC传统名: N-(2-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}ethyl)pyridine-4-carboxamide
• 别名: N-(2-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}ethyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.060754
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.90098476
• LogD (pH = 7.4): 0.17322809
• Log P: 0.33762833
• 摩尔折射率: 97.0149 cm^3
• 极化性: 35.16413 Å^3
• 极化表面积: 103.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.3
• LOG S: -2.81
• 极化表面积: 103.27 Å^2
• 可自由旋转的化学键: 6