N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 483615
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: n1c(onc1CNc1c2c(ncn1)CCNCC2)c1sccc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C15H16N6OS/c1-2-12(23-7-1)15-20-13(21-22-15)8-17-14-10-3-5-16-6-4-11(10)18-9-19-14/h1-2,7,9,16H,3-6,8H2,(H,17,18,19)
• InChIKey: YRPHRJDWNZXARO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 16.917797
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5329561
• LogD (pH = 7.4): -0.33362493
• Log P: 1.7558973
• 摩尔折射率: 100.6953 cm^3
• 极化性: 33.221024 Å^3
• 极化表面积: 88.76 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: 6
• 质子供体: 2
• Log P: 1.17
• LOG S: -1.59
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 4