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

• ChemBase编号: 584286
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)C)CC2)NCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNc1nc(C)nc2c1CCN(CC2)C(=O)C
• InChI: InChI=1S/C18H24N4O2S/c1-12-20-15-7-9-22(13(2)23)8-6-14(15)18(21-12)19-11-16(24-3)17-5-4-10-25-17/h4-5,10,16H,6-9,11H2,1-3H3,(H,19,20,21)
• InChIKey: IMXGXJDPQKVHHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.273485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5417973
• LogD (pH = 7.4): 1.9348577
• Log P: 1.9431294
• 摩尔折射率: 100.3709 cm^3
• 极化性: 37.454697 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: 1.16
• LOG S: -2.82
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5