N4-{1-oxaspiro[4.5]decan-3-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 746377
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(nc(nc2c1CCNCC2)N)NC1CC2(OC1)CCCCC2
• Canonical SMILES: Nc1nc(NC2COC3(C2)CCCCC3)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H27N5O/c18-16-21-14-5-9-19-8-4-13(14)15(22-16)20-12-10-17(23-11-12)6-2-1-3-7-17/h12,19H,1-11H2,(H3,18,20,21,22)
• InChIKey: QZGTWOQHNZCJMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{1-oxaspiro[4.5]decan-3-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-{1-oxaspiro[4.5]decan-3-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-1-oxaspiro[4.5]dec-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.569336
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1657367
• LogD (pH = 7.4): -0.6697628
• Log P: 1.5078187
• 摩尔折射率: 93.1247 cm^3
• 极化性: 34.63438 Å^3
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.81
• LOG S: -2.05
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 2