N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 755601
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1c(nc(cc1N)O)CCNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: Nc1nc(CCNC(=O)C(c2cccnc2)N2CCCC2)nc(c1)O
• InChI: InChI=1S/C17H22N6O2/c18-13-10-15(24)22-14(21-13)5-7-20-17(25)16(23-8-1-2-9-23)12-4-3-6-19-11-12/h3-4,6,10-11,16H,1-2,5,7-9H2,(H,20,25)(H3,18,21,22,24)
• InChIKey: CTGWISLZQUBJFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.07102
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.86631733
• LogD (pH = 7.4): 0.625492
• Log P: 0.8381659
• 摩尔折射率: 95.3289 cm^3
• 极化性: 35.732796 Å^3
• 极化表面积: 117.26 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: 3
• Log P: -0.53
• LOG S: -1.25
• 极化表面积: 117.26 Å^2
• 可自由旋转的化学键: 6