4-hydroxy-N-methyl-N-[3-(oxolan-2-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 360775
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(c(nc(nc1)c1cnccc1)O)C(=O)N(CCCC1OCCC1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1cccnc1)CCCC1CCCO1
• InChI: InChI=1S/C18H22N4O3/c1-22(9-3-6-14-7-4-10-25-14)18(24)15-12-20-16(21-17(15)23)13-5-2-8-19-11-13/h2,5,8,11-12,14H,3-4,6-7,9-10H2,1H3,(H,20,21,23)
• InChIKey: HEFPRLRTDCHUKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-N-[3-(oxolan-2-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-N-[3-(oxolan-2-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-2-pyridin-3-yl-N-[3-(tetrahydrofuran-2-yl)propyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.745955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.267406
• LogD (pH = 7.4): 2.2750902
• Log P: 2.2753832
• 摩尔折射率: 104.9074 cm^3
• 极化性: 36.077034 Å^3
• 极化表面积: 88.44 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: 1
• Log P: 0.23
• LOG S: -3.2
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 6