1-[2-({7-acetyl-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]piperidin-2-one

• ChemBase编号: 572805
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c12c(nc(nc1CCN(C(=O)C)CC2)C)NCCN1C(=O)CCCC1
• Canonical SMILES: O=C1CCCCN1CCNc1nc(C)nc2c1CCN(CC2)C(=O)C
• InChI: InChI=1S/C18H27N5O2/c1-13-20-16-7-11-22(14(2)24)10-6-15(16)18(21-13)19-8-12-23-9-4-3-5-17(23)25/h3-12H2,1-2H3,(H,19,20,21)
• InChIKey: WWVHDMYSUNHJKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({7-acetyl-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]piperidin-2-one
• IUPAC传统名: 1-[2-({7-acetyl-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]piperidin-2-one
• 别名: 1-{2-[(7-acetyl-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 19.540522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13084334
• LogD (pH = 7.4): 0.27122018
• Log P: 0.2797804
• 摩尔折射率: 97.9413 cm^3
• 极化性: 36.362885 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.26
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4