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

• ChemBase编号: 430668
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(nc2c(c1NCCO)CCN(Cc1nc[nH]c1)CC2)c1occc1
• Canonical SMILES: OCCNc1nc(nc2c1CCN(CC2)Cc1c[nH]cn1)c1ccco1
• InChI: InChI=1S/C18H22N6O2/c25-8-5-20-17-14-3-6-24(11-13-10-19-12-21-13)7-4-15(14)22-18(23-17)16-2-1-9-26-16/h1-2,9-10,12,25H,3-8,11H2,(H,19,21)(H,20,22,23)
• InChIKey: HSMTURZYQOVAER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(furan-2-yl)-7-(1H-imidazol-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[2-(furan-2-yl)-7-(1H-imidazol-4-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol
• 别名: 2-{[2-(2-furyl)-7-(1H-imidazol-4-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 12.907731
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5125556
• LogD (pH = 7.4): 0.3418434
• Log P: 0.95762223
• 摩尔折射率: 110.3986 cm^3
• 极化性: 37.398903 Å^3
• 极化表面积: 103.1 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: 6
• 质子供体: 3
• Log P: -0.76
• LOG S: -1.44
• 极化表面积: 103.1 Å^2
• 可自由旋转的化学键: 6