1-[2-(furan-2-yl)-4-[(3-methoxypropyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase编号: 773158
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(nc2c(c1NCCCOC)CCN(C(=O)C)CC2)c1occc1
• Canonical SMILES: COCCCNc1nc(nc2c1CCN(CC2)C(=O)C)c1ccco1
• InChI: InChI=1S/C18H24N4O3/c1-13(23)22-9-6-14-15(7-10-22)20-18(16-5-3-12-25-16)21-17(14)19-8-4-11-24-2/h3,5,12H,4,6-11H2,1-2H3,(H,19,20,21)
• InChIKey: QMNQURGUJVWPSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(furan-2-yl)-4-[(3-methoxypropyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(furan-2-yl)-4-[(3-methoxypropyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• 别名: 7-acetyl-2-(2-furyl)-N-(3-methoxypropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.702574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2163367
• LogD (pH = 7.4): 1.2174574
• Log P: 1.2174717
• 摩尔折射率: 107.2412 cm^3
• 极化性: 36.429108 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.06
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6