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

• ChemBase编号: 341223
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c12c(N(CC3OCCCC3)C)ncnc1CCN(Cc1cocc1)CC2
• Canonical SMILES: CN(c1ncnc2c1CCN(CC2)Cc1ccoc1)CC1CCCCO1
• InChI: InChI=1S/C20H28N4O2/c1-23(13-17-4-2-3-10-26-17)20-18-5-8-24(12-16-7-11-25-14-16)9-6-19(18)21-15-22-20/h7,11,14-15,17H,2-6,8-10,12-13H2,1H3
• InChIKey: KFJNJSXPDYUYDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(furan-3-ylmethyl)-N-methyl-N-(oxan-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(furan-3-ylmethyl)-N-methyl-N-(oxan-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(3-furylmethyl)-N-methyl-N-(tetrahydro-2H-pyran-2-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: 0
• LogD (pH = 5.5): 0.1963015
• LogD (pH = 7.4): 1.9745088
• Log P: 2.7798831
• 摩尔折射率: 103.4756 cm^3
• 极化性: 38.83587 Å^3
• 极化表面积: 54.63 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: 0
• Log P: 2.05
• LOG S: -2.54
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5