N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-(piperidin-3-yl)benzamide

• ChemBase编号: 428160
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(nc(cc1N)O)CCNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: Nc1nc(CCNC(=O)c2cccc(c2)C2CCCNC2)nc(c1)O
• InChI: InChI=1S/C18H23N5O2/c19-15-10-17(24)23-16(22-15)6-8-21-18(25)13-4-1-3-12(9-13)14-5-2-7-20-11-14/h1,3-4,9-10,14,20H,2,5-8,11H2,(H,21,25)(H3,19,22,23,24)
• InChIKey: FORQFEODSRXWSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-(piperidin-3-yl)benzamide
• 别名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• 极化表面积: 113.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.147547
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.566643
• LogD (pH = 7.4): -0.7112314
• Log P: 1.7671177
• 摩尔折射率: 98.1724 cm^3
• 极化性: 36.325325 Å^3

Provided by Chembridge

• 极化表面积: 113.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 4
• Log P: 0.56
• LOG S: -2.17