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

• ChemBase编号: 471036
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c12c(ncnc1CCN(C(=O)CC1C=CCC1)CC2)NCCCOC
• Canonical SMILES: COCCCNc1ncnc2c1CCN(CC2)C(=O)CC1C=CCC1
• InChI: InChI=1S/C19H28N4O2/c1-25-12-4-9-20-19-16-7-10-23(11-8-17(16)21-14-22-19)18(24)13-15-5-2-3-6-15/h2,5,14-15H,3-4,6-13H2,1H3,(H,20,21,22)
• InChIKey: ABIUMCDJLRRDLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.500076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0945196
• LogD (pH = 7.4): 1.1514554
• Log P: 1.152233
• 摩尔折射率: 101.7321 cm^3
• 极化性: 37.50024 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.52
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7