2-ethyl-N-(1-hydroxybutan-2-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 738011
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C(=O)(N(Cc1ccncc1)C(CO)CC)c1cnc(nc1)CC
• Canonical SMILES: CCC(N(C(=O)c1cnc(nc1)CC)Cc1ccncc1)CO
• InChI: InChI=1S/C17H22N4O2/c1-3-15(12-22)21(11-13-5-7-18-8-6-13)17(23)14-9-19-16(4-2)20-10-14/h5-10,15,22H,3-4,11-12H2,1-2H3
• InChIKey: QZZHQHPDWKDEOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-(1-hydroxybutan-2-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-(1-hydroxybutan-2-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[1-(hydroxymethyl)propyl]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0458676
• LogD (pH = 7.4): 1.1547401
• Log P: 1.1563714
• 摩尔折射率: 88.5362 cm^3
• 极化性: 33.509533 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.09
• LOG S: -1.43
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 7