N-(1H-imidazol-2-ylmethyl)-7-methanesulfonyl-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 708966
• 分子式: C14H20N6O2S
• 平均质量: 336.4126
• 单一同位素质量: 336.13684491
• SMILES: S(=O)(=O)(N1CCc2c(nc(nc2CC1)C)NCc1ncc[nH]1)C
• Canonical SMILES: Cc1nc(NCc2ncc[nH]2)c2c(n1)CCN(CC2)S(=O)(=O)C
• InChI: InChI=1S/C14H20N6O2S/c1-10-18-12-4-8-20(23(2,21)22)7-3-11(12)14(19-10)17-9-13-15-5-6-16-13/h5-6H,3-4,7-9H2,1-2H3,(H,15,16)(H,17,18,19)
• InChIKey: RGRYJZGHXKJXAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-7-methanesulfonyl-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-7-methanesulfonyl-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(1H-imidazol-2-ylmethyl)-2-methyl-7-(methylsulfonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: -0.06
• LOG S: -2.91

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.614407
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3130882
• LogD (pH = 7.4): -0.3035831
• Log P: -0.27039784
• 摩尔折射率: 88.6501 cm^3
• 极化性: 33.545074 Å^3
• 极化表面积: 103.87 Å^2