2-ethyl-7-(furan-3-ylmethyl)-N-(oxolan-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 411570
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c2c(nc(n1)CC)CCN(Cc1cocc1)CC2)NCC1COCC1
• Canonical SMILES: CCc1nc2CCN(CCc2c(n1)NCC1COCC1)Cc1cocc1
• InChI: InChI=1S/C20H28N4O2/c1-2-19-22-18-4-8-24(12-16-6-10-26-14-16)7-3-17(18)20(23-19)21-11-15-5-9-25-13-15/h6,10,14-15H,2-5,7-9,11-13H2,1H3,(H,21,22,23)
• InChIKey: KCWOKPKDTBZWKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-7-(furan-3-ylmethyl)-N-(oxolan-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-ethyl-7-(furan-3-ylmethyl)-N-(oxolan-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-ethyl-7-(3-furylmethyl)-N-(tetrahydrofuran-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10773142
• LogD (pH = 7.4): 1.725917
• Log P: 2.5738416
• 摩尔折射率: 104.2301 cm^3
• 极化性: 38.75978 Å^3
• 极化表面积: 63.42 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: 1
• Log P: 2.26
• LOG S: -2.72
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 6