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

• ChemBase编号: 336481
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c12c(ncnc1CCN(C(=O)Cc1cscc1)CC2)NCCOC
• Canonical SMILES: COCCNc1ncnc2c1CCN(CC2)C(=O)Cc1cscc1
• InChI: InChI=1S/C17H22N4O2S/c1-23-8-5-18-17-14-2-6-21(7-3-15(14)19-12-20-17)16(22)10-13-4-9-24-11-13/h4,9,11-12H,2-3,5-8,10H2,1H3,(H,18,19,20)
• InChIKey: HRBJZGKBSDGCSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.459152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1561044
• LogD (pH = 7.4): 1.2106981
• Log P: 1.2114416
• 摩尔折射率: 96.4015 cm^3
• 极化性: 35.69291 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.94
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6