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

• ChemBase编号: 512628
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: n1c(c2c(nc1N)CCN(CC2)C1CCNCC1)NCc1nc(on1)C
• Canonical SMILES: Nc1nc(NCc2noc(n2)C)c2c(n1)CCN(CC2)C1CCNCC1
• InChI: InChI=1S/C17H26N8O/c1-11-21-15(24-26-11)10-20-16-13-4-8-25(12-2-6-19-7-3-12)9-5-14(13)22-17(18)23-16/h12,19H,2-10H2,1H3,(H3,18,20,22,23)
• InChIKey: GCSZCPNZERKEHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.05372
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -5.3687606
• LogD (pH = 7.4): -2.869065
• Log P: 0.19353576
• 摩尔折射率: 103.242 cm^3
• 极化性: 37.171707 Å^3
• 极化表面积: 118.02 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: 7
• 质子供体: 3
• Log P: 0.56
• LOG S: -1.28
• 极化表面积: 118.02 Å^2
• 可自由旋转的化学键: 4