1-[4-(3-ethyl-3-hydroxypiperidin-1-yl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase编号: 487087
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)C)CC2)N1CC(O)(CCC1)CC
• Canonical SMILES: CCC1(O)CCCN(C1)c1nc(C)nc2c1CCN(CC2)C(=O)C
• InChI: InChI=1S/C18H28N4O2/c1-4-18(24)8-5-9-22(12-18)17-15-6-10-21(14(3)23)11-7-16(15)19-13(2)20-17/h24H,4-12H2,1-3H3
• InChIKey: AFZVDIHAVSZGNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-ethyl-3-hydroxypiperidin-1-yl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3-ethyl-3-hydroxypiperidin-1-yl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• 别名: 1-(7-acetyl-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-3-ethylpiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.402942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0660868
• LogD (pH = 7.4): 1.3959506
• Log P: 1.4023265
• 摩尔折射率: 95.0552 cm^3
• 极化性: 35.75838 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2