4-(4-methoxypiperidin-1-yl)-7-(pyrazin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 355476
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(nc(nc2c1CCN(c1nccnc1)CC2)N)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)c1nc(N)nc2c1CCN(CC2)c1nccnc1
• InChI: InChI=1S/C18H25N7O/c1-26-13-2-8-25(9-3-13)17-14-4-10-24(16-12-20-6-7-21-16)11-5-15(14)22-18(19)23-17/h6-7,12-13H,2-5,8-11H2,1H3,(H2,19,22,23)
• InChIKey: ILZVBIJTCYRSKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxypiperidin-1-yl)-7-(pyrazin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-(4-methoxypiperidin-1-yl)-7-(pyrazin-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-(4-methoxypiperidin-1-yl)-7-pyrazin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 17.571218
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.66577125
• LogD (pH = 7.4): 0.65598375
• Log P: 0.9132858
• 摩尔折射率: 103.114 cm^3
• 极化性: 37.273163 Å^3
• 极化表面积: 93.29 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: 1
• Log P: 0.86
• LOG S: -2.53
• 极化表面积: 93.29 Å^2
• 可自由旋转的化学键: 3