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

• ChemBase编号: 522029
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c12c(ncnc1CCN(C(=O)Cn1cccc1)CC2)NCC(O)CO
• Canonical SMILES: OCC(CNc1ncnc2c1CCN(CC2)C(=O)Cn1cccc1)O
• InChI: InChI=1S/C17H23N5O3/c23-11-13(24)9-18-17-14-3-7-22(8-4-15(14)19-12-20-17)16(25)10-21-5-1-2-6-21/h1-2,5-6,12-13,23-24H,3-4,7-11H2,(H,18,19,20)
• InChIKey: FZRRCVUNNBXZJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.991668
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7536126
• LogD (pH = 7.4): -0.6994045
• Log P: -0.6986666
• 摩尔折射率: 94.9395 cm^3
• 极化性: 35.313393 Å^3
• 极化表面积: 103.51 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: 5
• 质子供体: 3
• Log P: -0.66
• LOG S: -2.46
• 极化表面积: 103.51 Å^2
• 可自由旋转的化学键: 6