N-(1-phenylethyl)-7-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 673023
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: c1(c2c(ncn1)CCN(Cc1cnccc1)CC2)NC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)Nc1ncnc2c1CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C22H25N5/c1-17(19-7-3-2-4-8-19)26-22-20-9-12-27(13-10-21(20)24-16-25-22)15-18-6-5-11-23-14-18/h2-8,11,14,16-17H,9-10,12-13,15H2,1H3,(H,24,25,26)
• InChIKey: WORDQRFAXWAXQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-phenylethyl)-7-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(1-phenylethyl)-7-(pyridin-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(1-phenylethyl)-7-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.670763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30538756
• LogD (pH = 7.4): 2.102736
• Log P: 3.0645897
• 摩尔折射率: 110.7462 cm^3
• 极化性: 41.50986 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -1.94
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5