1-[7-(furan-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-3-methoxypiperidine

• ChemBase编号: 697340
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1cocc1)CC2)N1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)c1ncnc2c1CCN(CC2)C(=O)c1cocc1
• InChI: InChI=1S/C19H24N4O3/c1-25-15-3-2-7-23(11-15)18-16-4-8-22(9-5-17(16)20-13-21-18)19(24)14-6-10-26-12-14/h6,10,12-13,15H,2-5,7-9,11H2,1H3
• InChIKey: DATFJFZWCWHJBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(furan-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-3-methoxypiperidine
• IUPAC传统名: 1-[7-(furan-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-3-methoxypiperidine
• 别名: 7-(3-furoyl)-4-(3-methoxypiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6489968
• LogD (pH = 7.4): 1.6913419
• Log P: 1.69191
• 摩尔折射率: 99.2037 cm^3
• 极化性: 36.65824 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.25
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3