7-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-N-(1,2-oxazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 332330
• 分子式: C16H17N7O3
• 平均质量: 355.35128
• 单一同位素质量: 355.13928744
• SMILES: c1(C(=O)N2CCc3c(ncnc3CC2)NCc2nocc2)nonc1C
• Canonical SMILES: Cc1nonc1C(=O)N1CCc2c(CC1)c(ncn2)NCc1ccon1
• InChI: InChI=1S/C16H17N7O3/c1-10-14(22-26-20-10)16(24)23-5-2-12-13(3-6-23)18-9-19-15(12)17-8-11-4-7-25-21-11/h4,7,9H,2-3,5-6,8H2,1H3,(H,17,18,19)
• InChIKey: GMGQTHJQWLMQKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-N-(1,2-oxazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-N-(1,2-oxazol-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(isoxazol-3-ylmethyl)-7-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.023674
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.2771744
• LogD (pH = 7.4): -0.2263234
• Log P: -0.22563402
• 摩尔折射率: 94.3233 cm^3
• 极化性: 33.225853 Å^3
• 极化表面积: 123.07 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: 8
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.25
• 极化表面积: 123.07 Å^2
• 可自由旋转的化学键: 4