2-cyclopropyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 400563
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C20H19N5O3/c1-12-4-7-15(10-22-12)28-20-14(3-2-8-21-20)9-24-18(26)16-11-23-17(13-5-6-13)25-19(16)27/h2-4,7-8,10-11,13H,5-6,9H2,1H3,(H,24,26)(H,23,25,27)
• InChIKey: QZNPTTOABPMFQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.948121
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6528096
• LogD (pH = 7.4): 0.7771577
• Log P: 0.78993195
• 摩尔折射率: 100.9867 cm^3
• 极化性: 38.674408 Å^3
• 极化表面积: 105.57 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: 2
• Log P: -0.06
• LOG S: -3.21
• 极化表面积: 109.86 Å^2
• 可自由旋转的化学键: 6