2-{[2-cyclopropyl-7-(5-fluoropyrimidin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}acetamide

• ChemBase编号: 627944
• 分子式: C17H20FN7O
• 平均质量: 357.3854032
• 单一同位素质量: 357.17133652
• SMILES: n1c(nc2c(c1NCC(=O)N)CCN(c1ncc(cn1)F)CC2)C1CC1
• Canonical SMILES: NC(=O)CNc1nc(nc2c1CCN(CC2)c1ncc(cn1)F)C1CC1
• InChI: InChI=1S/C17H20FN7O/c18-11-7-21-17(22-8-11)25-5-3-12-13(4-6-25)23-15(10-1-2-10)24-16(12)20-9-14(19)26/h7-8,10H,1-6,9H2,(H2,19,26)(H,20,23,24)
• InChIKey: BZZDHZNCRIEMBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-cyclopropyl-7-(5-fluoropyrimidin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}acetamide
• IUPAC传统名: 2-{[2-cyclopropyl-7-(5-fluoropyrimidin-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}acetamide
• 别名: N~2~-[2-cyclopropyl-7-(5-fluoropyrimidin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]glycinamide

理论计算性质

JChem

• Acid pKa: 15.314373
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7347401
• LogD (pH = 7.4): 1.2812839
• Log P: 1.2955996
• 摩尔折射率: 96.5147 cm^3
• 极化性: 34.491047 Å^3
• 极化表面积: 109.92 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: 1.88
• LOG S: -3.41
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 5