2-amino-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 755844
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c(nc(nc1)N)c1ccccc1)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cnc(nc1c1ccccc1)N
• InChI: InChI=1S/C19H25N5O2/c20-19-22-12-16(17(23-19)14-6-2-1-3-7-14)18(26)21-9-11-24-10-5-4-8-15(24)13-25/h1-3,6-7,12,15,25H,4-5,8-11,13H2,(H,21,26)(H2,20,22,23)
• InChIKey: IEMLRQIKJHPCKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.428525
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3160057
• LogD (pH = 7.4): 0.4568202
• Log P: 1.2456633
• 摩尔折射率: 102.2316 cm^3
• 极化性: 39.6154 Å^3
• 极化表面积: 104.37 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: 1.13
• LOG S: -2.76
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 6