1-[2-amino-4-(3-hydroxypyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 483146
• 分子式: C15H21N9O2
• 平均质量: 359.38634
• 单一同位素质量: 359.18182096
• SMILES: c1(nc(nc2c1CCN(C(=O)Cn1nnnc1)CC2)N)N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1nc(N)nc2c1CCN(CC2)C(=O)Cn1cnnn1
• InChI: InChI=1S/C15H21N9O2/c16-15-18-12-3-6-22(13(26)8-24-9-17-20-21-24)5-2-11(12)14(19-15)23-4-1-10(25)7-23/h9-10,25H,1-8H2,(H2,16,18,19)
• InChIKey: OPTLAEYSKNHFRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-4-(3-hydroxypyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[2-amino-4-(3-hydroxypyrrolidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 1-[2-amino-7-(1H-tetrazol-1-ylacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.824003
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -2.596384
• LogD (pH = 7.4): -1.616233
• Log P: -1.5590982
• 摩尔折射率: 108.2459 cm^3
• 极化性: 34.413147 Å^3
• 极化表面积: 139.18 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: 7
• 质子供体: 2
• Log P: -1.73
• LOG S: -1.65
• 极化表面积: 139.18 Å^2
• 可自由旋转的化学键: 3