1-{2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(2-methoxyethoxy)piperidine

• ChemBase编号: 442623
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)c1nc(C)nc2c1CCN(CC2)C
• InChI: InChI=1S/C18H30N4O2/c1-14-19-17-7-9-21(2)8-6-16(17)18(20-14)22-10-4-15(5-11-22)24-13-12-23-3/h15H,4-13H2,1-3H3
• InChIKey: XLQBPARHPXBHCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(2-methoxyethoxy)piperidine
• IUPAC传统名: 1-{2,7-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(2-methoxyethoxy)piperidine
• 别名: 4-[4-(2-methoxyethoxy)piperidin-1-yl]-2,7-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 摩尔折射率: 97.6373 cm^3
• 极化性: 36.680473 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1353831
• LogD (pH = 7.4): 0.69820744
• Log P: 1.492425

Provided by Chembridge

• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.47