4-methyl-2-(pyridin-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 417952
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c(nc(nc1)c1cnccc1)C)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H22N4O2/c1-15-19(14-24-21(26-15)18-6-4-9-23-13-18)22(27)25-12-16-8-10-28-20-7-3-2-5-17(20)11-16/h2-7,9,13-14,16H,8,10-12H2,1H3,(H,25,27)
• InChIKey: VYZUVPOIPYZLPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(pyridin-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-2-(pyridin-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-methyl-2-pyridin-3-yl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.485819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.507242
• LogD (pH = 7.4): 2.5154529
• Log P: 2.5155592
• 摩尔折射率: 117.7149 cm^3
• 极化性: 41.26951 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: 3.11
• LOG S: -4.59
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 4