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

• ChemBase编号: 831286
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(nc(nc2c1CCNCC2)C)NCC1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)CNc1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C17H27N5O/c1-12-20-16-4-8-18-7-3-15(16)17(21-12)19-11-14-5-9-22(10-6-14)13(2)23/h14,18H,3-11H2,1-2H3,(H,19,20,21)
• InChIKey: SBUYVSIUSZZEQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[({2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]piperidin-1-yl}ethanone
• 别名: N-[(1-acetylpiperidin-4-yl)methyl]-2-methyl-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: 2
• LogD (pH = 5.5): -2.962923
• LogD (pH = 7.4): -1.71251
• Log P: 0.41903833
• 摩尔折射率: 93.1291 cm^3
• 极化性: 34.663174 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: 0.14
• LOG S: -2.94
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3