N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-6-methylpyridine-3-carboxamide

• ChemBase编号: 372425
• 分子式: C20H17ClN4O2
• 平均质量: 380.82758
• 单一同位素质量: 380.10400348
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)c1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C20H17ClN4O2/c1-12-2-3-13(9-24-12)20(26)25-10-17-5-15-4-14(6-18(21)19(15)27-17)16-7-22-11-23-8-16/h2-4,6-9,11,17H,5,10H2,1H3,(H,25,26)
• InChIKey: ACZGZZQCLWOIDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-6-methylpyridine-3-carboxamide
• 别名: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.116525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0032592
• LogD (pH = 7.4): 2.03234
• Log P: 2.0327249
• 摩尔折射率: 102.605 cm^3
• 极化性: 40.137947 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.69
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 4