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

• ChemBase编号: 722258
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c12c(ncnc1CCN(C(=O)Cn1nccc1)CC2)NCc1occc1
• Canonical SMILES: O=C(N1CCc2c(CC1)c(ncn2)NCc1ccco1)Cn1cccn1
• InChI: InChI=1S/C18H20N6O2/c25-17(12-24-7-2-6-22-24)23-8-4-15-16(5-9-23)20-13-21-18(15)19-11-14-3-1-10-26-14/h1-3,6-7,10,13H,4-5,8-9,11-12H2,(H,19,20,21)
• InChIKey: YXXQJTIOAXYIIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.877071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4795263
• LogD (pH = 7.4): 0.53010476
• Log P: 0.53079003
• 摩尔折射率: 108.9361 cm^3
• 极化性: 35.939426 Å^3
• 极化表面积: 89.08 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.81
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5