1-(2-amino-4-{[1-(1,3-thiazol-2-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-hydroxyethan-1-one

• ChemBase编号: 456977
• 分子式: C15H20N6O2S
• 平均质量: 348.4233
• 单一同位素质量: 348.13684491
• SMILES: c1(nc(nc2c1CCN(C(=O)CO)CC2)N)NC(c1nccs1)C
• Canonical SMILES: OCC(=O)N1CCc2c(CC1)c(nc(n2)N)NC(c1nccs1)C
• InChI: InChI=1S/C15H20N6O2S/c1-9(14-17-4-7-24-14)18-13-10-2-5-21(12(23)8-22)6-3-11(10)19-15(16)20-13/h4,7,9,22H,2-3,5-6,8H2,1H3,(H3,16,18,19,20)
• InChIKey: PTEFGMWYHROKGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-4-{[1-(1,3-thiazol-2-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-hydroxyethan-1-one
• IUPAC传统名: 1-(2-amino-4-{[1-(1,3-thiazol-2-yl)ethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-hydroxyethanone
• 别名: 2-(2-amino-4-{[1-(1,3-thiazol-2-yl)ethyl]amino}-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.631626
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.3824489
• LogD (pH = 7.4): -0.36325735
• Log P: -0.29855603
• 摩尔折射率: 93.5208 cm^3
• 极化性: 34.11445 Å^3
• 极化表面积: 117.26 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: 3
• Log P: 0.69
• LOG S: -2.33
• 极化表面积: 117.26 Å^2
• 可自由旋转的化学键: 4