N4-(cyclopent-3-en-1-yl)-7-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 698383
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(C(=O)N2CCc3c(nc(nc3CC2)N)NC2CC=CC2)nonc1C
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)NC1CC=CC1)C(=O)c1nonc1C
• InChI: InChI=1S/C17H21N7O2/c1-10-14(23-26-22-10)16(25)24-8-6-12-13(7-9-24)20-17(18)21-15(12)19-11-4-2-3-5-11/h2-3,11H,4-9H2,1H3,(H3,18,19,20,21)
• InChIKey: SDDJXYFVBFABQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(cyclopent-3-en-1-yl)-7-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-(cyclopent-3-en-1-yl)-7-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-cyclopent-3-en-1-yl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.717304
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6774623
• LogD (pH = 7.4): 0.37446988
• Log P: 0.44651583
• 摩尔折射率: 100.9671 cm^3
• 极化性: 35.0941 Å^3
• 极化表面积: 123.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.52
• 极化表面积: 123.06 Å^2
• 可自由旋转的化学键: 3