N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 357831
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(C(=O)NCCN2CC(CO)CCC2)cnc(nc1)c1ccncc1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C18H23N5O2/c24-13-14-2-1-8-23(12-14)9-7-20-18(25)16-10-21-17(22-11-16)15-3-5-19-6-4-15/h3-6,10-11,14,24H,1-2,7-9,12-13H2,(H,20,25)
• InChIKey: KLKPICOFBILJOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.124156
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3847823
• LogD (pH = 7.4): -0.62463176
• Log P: -0.006625114
• 摩尔折射率: 106.4142 cm^3
• 极化性: 36.908493 Å^3
• 极化表面积: 91.24 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: 6
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.44
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6