N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-cyclohexyl-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 763425
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1c(oc2c1ccc(C(=O)NCCc1nc(cc(n1)O)N)c2)C1CCCCC1
• Canonical SMILES: Nc1nc(CCNC(=O)c2ccc3c(c2)oc(n3)C2CCCCC2)nc(c1)O
• InChI: InChI=1S/C20H23N5O3/c21-16-11-18(26)25-17(24-16)8-9-22-19(27)13-6-7-14-15(10-13)28-20(23-14)12-4-2-1-3-5-12/h6-7,10-12H,1-5,8-9H2,(H,22,27)(H3,21,24,25,26)
• InChIKey: LZTLVPWRRKOAJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-cyclohexyl-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-cyclohexyl-1,3-benzoxazole-6-carboxamide
• 别名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-cyclohexyl-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.070358
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.3017132
• LogD (pH = 7.4): 3.3020291
• Log P: 3.3020422
• 摩尔折射率: 105.1364 cm^3
• 极化性: 40.144806 Å^3
• 极化表面积: 127.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.89
• LOG S: -3.6
• 极化表面积: 127.16 Å^2
• 可自由旋转的化学键: 5