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

• ChemBase编号: 519646
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(ncc(C(=O)NCCN2CC(CO)CCC2)cn1)Nc1ccccc1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H25N5O2/c25-14-15-5-4-9-24(13-15)10-8-20-18(26)16-11-21-19(22-12-16)23-17-6-2-1-3-7-17/h1-3,6-7,11-12,15,25H,4-5,8-10,13-14H2,(H,20,26)(H,21,22,23)
• InChIKey: YTUUFCWYNITIJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.753505
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3158071
• LogD (pH = 7.4): 0.4387811
• Log P: 1.0816252
• 摩尔折射率: 101.5922 cm^3
• 极化性: 38.2614 Å^3
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.22
• LOG S: -3.29
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 7