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

• ChemBase编号: 512496
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n1c(onc1CNc1c2c(ncn1)CCNCC2)C1CCC1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCc1noc(n1)C1CCC1
• InChI: InChI=1S/C15H20N6O/c1-2-10(3-1)15-20-13(21-22-15)8-17-14-11-4-6-16-7-5-12(11)18-9-19-14/h9-10,16H,1-8H2,(H,17,18,19)
• InChIKey: XDXIVLNWTAOPSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-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-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(5-cyclobutyl-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: 16.918533
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8804902
• LogD (pH = 7.4): -0.681159
• Log P: 1.4083633
• 摩尔折射率: 85.1447 cm^3
• 极化性: 30.820065 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: 0.31
• LOG S: -1.96
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 4