1-(2-methyl-4-{[3-(oxolan-3-yl)propyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethan-1-one

• ChemBase编号: 317946
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c12c(nc(nc1CCN(C(=O)C)CC2)C)NCCCC1COCC1
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2NCCCC1COCC1)C
• InChI: InChI=1S/C18H28N4O2/c1-13-20-17-6-10-22(14(2)23)9-5-16(17)18(21-13)19-8-3-4-15-7-11-24-12-15/h15H,3-12H2,1-2H3,(H,19,20,21)
• InChIKey: APEDUPNZSHXTFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-4-{[3-(oxolan-3-yl)propyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethan-1-one
• IUPAC传统名: 1-(2-methyl-4-{[3-(oxolan-3-yl)propyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethanone
• 别名: 7-acetyl-2-methyl-N-[3-(tetrahydrofuran-3-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.71024436
• LogD (pH = 7.4): 1.1185215
• Log P: 1.1273
• 摩尔折射率: 96.0492 cm^3
• 极化性: 35.83032 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 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: -2.29
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5