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

• ChemBase编号: 648384
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c12c(ncnc1CCN(CC2)C1CCOCC1)NCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CNc1ncnc2c1CCN(CC2)C1CCOCC1
• InChI: InChI=1S/C20H27N5O/c1-15-3-2-4-16(24-15)13-21-20-18-5-9-25(17-7-11-26-12-8-17)10-6-19(18)22-14-23-20/h2-4,14,17H,5-13H2,1H3,(H,21,22,23)
• InChIKey: FRYWNFWKEQJWPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methylpyridin-2-yl)methyl]-7-(oxan-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(6-methylpyridin-2-yl)methyl]-7-(oxan-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(6-methylpyridin-2-yl)methyl]-7-(tetrahydro-2H-pyran-4-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.167654
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1529016
• LogD (pH = 7.4): -0.5558365
• Log P: 1.0975698
• 摩尔折射率: 104.2596 cm^3
• 极化性: 39.152016 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -2.32
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4