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

• ChemBase编号: 680112
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c1(C(=O)N2CCc3c(ncnc3CC2)NCc2occc2)ncsc1
• Canonical SMILES: O=C(c1cscn1)N1CCc2c(CC1)ncnc2NCc1ccco1
• InChI: InChI=1S/C17H17N5O2S/c23-17(15-9-25-11-21-15)22-5-3-13-14(4-6-22)19-10-20-16(13)18-8-12-2-1-7-24-12/h1-2,7,9-11H,3-6,8H2,(H,18,19,20)
• InChIKey: TVXMWEVPUCVSOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-7-(1,3-thiazole-4-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(furan-2-ylmethyl)-7-(1,3-thiazole-4-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(2-furylmethyl)-7-(1,3-thiazol-4-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 16.877068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2760216
• LogD (pH = 7.4): 1.3264889
• Log P: 1.3271726
• 摩尔折射率: 96.0407 cm^3
• 极化性: 34.903343 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.65
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4