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

• ChemBase编号: 789485
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(ncc(C(=O)NCCN2C(CO)CCCC2)cn1)c1cnccc1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C18H23N5O2/c24-13-16-5-1-2-8-23(16)9-7-20-18(25)15-11-21-17(22-12-15)14-4-3-6-19-10-14/h3-4,6,10-12,16,24H,1-2,5,7-9,13H2,(H,20,25)
• InChIKey: LLDPQHYUCYLNNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0782175
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9990615
• LogD (pH = 7.4): -0.2416367
• Log P: 0.34250027
• 摩尔折射率: 106.0752 cm^3
• 极化性: 36.910152 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: 0.44
• LOG S: -2.06
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6