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

• ChemBase编号: 652870
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c12c(ncnc1CCN(C(=O)Cn1ncnc1)CC2)NCC1OCCC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2NCC1CCCO1)Cn1cncn1
• InChI: InChI=1S/C17H23N7O2/c25-16(9-24-12-18-10-22-24)23-5-3-14-15(4-6-23)20-11-21-17(14)19-8-13-2-1-7-26-13/h10-13H,1-9H2,(H,19,20,21)
• InChIKey: XREHYJHIUZUCPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.26584
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.57709706
• LogD (pH = 7.4): -0.5226021
• Log P: -0.52186036
• 摩尔折射率: 109.3614 cm^3
• 极化性: 35.962215 Å^3
• 极化表面积: 98.06 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: 6
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.55
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 5