N-tert-butyl-2-({2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)acetamide

• ChemBase编号: 463965
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(nc(nc2c1CCNCC2)C)NCC(=O)NC(C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)CNc1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C15H25N5O/c1-10-18-12-6-8-16-7-5-11(12)14(19-10)17-9-13(21)20-15(2,3)4/h16H,5-9H2,1-4H3,(H,20,21)(H,17,18,19)
• InChIKey: KZQUVTGRDJMHFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.16851
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.841242
• LogD (pH = 7.4): -1.6025954
• Log P: 0.5265866
• 摩尔折射率: 85.1979 cm^3
• 极化性: 31.70962 Å^3
• 极化表面积: 78.94 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: 4
• 质子供体: 3
• Log P: 0.99
• LOG S: -2.17
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 4