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

• ChemBase编号: 750045
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(nc(nc2c1CCNCC2)c1ccccc1)NC1CCOCC1
• Canonical SMILES: O1CCC(CC1)Nc1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-2-4-14(5-3-1)18-22-17-7-11-20-10-6-16(17)19(23-18)21-15-8-12-24-13-9-15/h1-5,15,20H,6-13H2,(H,21,22,23)
• InChIKey: UDLWJAWIBWFHKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-4-yl)-2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(oxan-4-yl)-2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-phenyl-N-(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: 19.59616
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8975542
• LogD (pH = 7.4): 0.28640085
• Log P: 2.4010832
• 摩尔折射率: 107.851 cm^3
• 极化性: 37.13347 Å^3
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -1.6
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 3