7-ethyl-2-(furan-2-yl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 506447
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c(c2c(nc1c1occc1)CCN(CC2)CC)N(Cc1ncc[nH]1)C
• Canonical SMILES: CCN1CCc2c(CC1)nc(nc2N(Cc1ncc[nH]1)C)c1ccco1
• InChI: InChI=1S/C19H24N6O/c1-3-25-10-6-14-15(7-11-25)22-18(16-5-4-12-26-16)23-19(14)24(2)13-17-20-8-9-21-17/h4-5,8-9,12H,3,6-7,10-11,13H2,1-2H3,(H,20,21)
• InChIKey: DOHGXPPBLZEIBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-ethyl-2-(furan-2-yl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-ethyl-2-(furan-2-yl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-ethyl-2-(2-furyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 12.608479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0085316
• LogD (pH = 7.4): 1.3818588
• Log P: 2.6822813
• 摩尔折射率: 112.9389 cm^3
• 极化性: 38.607674 Å^3
• 极化表面积: 74.08 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: 1.3
• LOG S: -1.87
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 5