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

• ChemBase编号: 837123
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(C(=O)NCC2Cc3c(OCC2)cccc3)cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H20N4O2/c26-21(18-13-23-20(24-14-18)16-5-8-22-9-6-16)25-12-15-7-10-27-19-4-2-1-3-17(19)11-15/h1-6,8-9,13-15H,7,10-12H2,(H,25,26)
• InChIKey: WVBZSKRMHNBJQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.13996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3128765
• LogD (pH = 7.4): 2.314806
• Log P: 2.3148313
• 摩尔折射率: 113.1234 cm^3
• 极化性: 39.503803 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: 2.46
• LOG S: -3.93
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 4