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

• ChemBase编号: 490204
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NCCc1occc1
• Canonical SMILES: CCOCc1nc(NCCc2ccco2)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H24N4O2/c1-2-22-12-16-20-15-7-9-18-8-6-14(15)17(21-16)19-10-5-13-4-3-11-23-13/h3-4,11,18H,2,5-10,12H2,1H3,(H,19,20,21)
• InChIKey: BIKYGUUGYRYUQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(ethoxymethyl)-N-[2-(2-furyl)ethyl]-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: 2
• LogD (pH = 5.5): -1.6597729
• LogD (pH = 7.4): -0.4605578
• Log P: 1.6182204
• 摩尔折射率: 91.6597 cm^3
• 极化性: 33.968838 Å^3
• 极化表面积: 72.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.04
• LOG S: -2.24
• 极化表面积: 72.21 Å^2
• 可自由旋转的化学键: 7