3-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 515414
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c12c(ncnc1CCNCC2)NCCC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C15H23N5O/c21-14(20-9-1-2-10-20)5-8-17-15-12-3-6-16-7-4-13(12)18-11-19-15/h11,16H,1-10H2,(H,17,18,19)
• InChIKey: CZMOYEIRGGYFAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-ylamino}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: N-(3-oxo-3-pyrrolidin-1-ylpropyl)-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): -3.389619
• LogD (pH = 7.4): -2.2888327
• Log P: -0.20510389
• 摩尔折射率: 83.905 cm^3
• 极化性: 31.062222 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.69
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4