N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 719151
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C(=O)NCc2cc3c(OCCCO3)cc2)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C17H20N4O3/c1-2-18-17-20-10-13(11-21-17)16(22)19-9-12-4-5-14-15(8-12)24-7-3-6-23-14/h4-5,8,10-11H,2-3,6-7,9H2,1H3,(H,19,22)(H,18,20,21)
• InChIKey: HZQOQXCXXMRHCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.694588
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.92989975
• LogD (pH = 7.4): 0.92998797
• Log P: 0.9299893
• 摩尔折射率: 92.0212 cm^3
• 极化性: 33.810528 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.91
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 5