N-({1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 532284
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C(=O)(N(CC1=CCCN(C1)Cc1nc(nc(c1)O)C)C)c1occc1
• Canonical SMILES: Oc1cc(CN2CCC=C(C2)CN(C(=O)c2ccco2)C)nc(n1)C
• InChI: InChI=1S/C18H22N4O3/c1-13-19-15(9-17(23)20-13)12-22-7-3-5-14(11-22)10-21(2)18(24)16-6-4-8-25-16/h4-6,8-9H,3,7,10-12H2,1-2H3,(H,19,20,23)
• InChIKey: BJENUXWJOWNQPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: N-({1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)-N-methylfuran-2-carboxamide
• 别名: N-({1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 11.959939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7363883
• LogD (pH = 7.4): 1.3813415
• Log P: 1.4007164
• 摩尔折射率: 95.8823 cm^3
• 极化性: 35.522984 Å^3
• 极化表面积: 82.7 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: 1
• Log P: 0.63
• LOG S: -2.23
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5