N4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N4-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 678919
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c1(nc(nc2c1CCNCC2)N)N(Cc1nc(on1)C1CCC1)C
• Canonical SMILES: Nc1nc(N(Cc2noc(n2)C2CCC2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H23N7O/c1-23(9-13-20-15(24-22-13)10-3-2-4-10)14-11-5-7-18-8-6-12(11)19-16(17)21-14/h10,18H,2-9H2,1H3,(H2,17,19,21)
• InChIKey: XXDSXRWUTHMJLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.571745
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7717721
• LogD (pH = 7.4): -0.23863189
• Log P: 1.9406004
• 摩尔折射率: 94.0259 cm^3
• 极化性: 33.807888 Å^3
• 极化表面积: 105.99 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: 0.46
• LOG S: -0.99
• 极化表面积: 105.99 Å^2
• 可自由旋转的化学键: 4