N-[2-(furan-2-yl)ethyl]-7-(oxolane-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 685068
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c12c(ncnc1CCN(C(=O)C1OCCC1)CC2)NCCc1occc1
• Canonical SMILES: O=C(C1CCCO1)N1CCc2c(CC1)c(ncn2)NCCc1ccco1
• InChI: InChI=1S/C19H24N4O3/c24-19(17-4-2-12-26-17)23-9-6-15-16(7-10-23)21-13-22-18(15)20-8-5-14-3-1-11-25-14/h1,3,11,13,17H,2,4-10,12H2,(H,20,21,22)
• InChIKey: IXLHWEUQIHVKIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)ethyl]-7-(oxolane-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(furan-2-yl)ethyl]-7-(oxolane-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(2-furyl)ethyl]-7-(tetrahydrofuran-2-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.514711
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8745843
• LogD (pH = 7.4): 0.9311745
• Log P: 0.93194705
• 摩尔折射率: 99.1389 cm^3
• 极化性: 36.791714 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.97
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5