7-(furan-3-ylmethyl)-N4-[2-(1H-pyrrol-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 624589
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c(c2c(nc1N)CCN(Cc1cocc1)CC2)NCCn1cccc1
• Canonical SMILES: Nc1nc(NCCn2cccc2)c2c(n1)CCN(CC2)Cc1ccoc1
• InChI: InChI=1S/C19H24N6O/c20-19-22-17-4-10-25(13-15-5-12-26-14-15)9-3-16(17)18(23-19)21-6-11-24-7-1-2-8-24/h1-2,5,7-8,12,14H,3-4,6,9-11,13H2,(H3,20,21,22,23)
• InChIKey: JVRAMPPNEFMFJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.596516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7735736
• LogD (pH = 7.4): 1.3696089
• Log P: 2.2366009
• 摩尔折射率: 104.776 cm^3
• 极化性: 38.025806 Å^3
• 极化表面积: 85.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.0
• 极化表面积: 85.14 Å^2
• 可自由旋转的化学键: 6