1-{4-[(1H-imidazol-2-ylmethyl)amino]-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: 686017
• 分子式: C15H18N10O
• 平均质量: 354.36982
• 单一同位素质量: 354.16650525
• SMILES: n1(nnnc1)CC(=O)N1CCc2c(ncnc2CC1)NCc1ncc[nH]1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2NCc1ncc[nH]1)Cn1cnnn1
• InChI: InChI=1S/C15H18N10O/c26-14(8-25-10-21-22-23-25)24-5-1-11-12(2-6-24)19-9-20-15(11)18-7-13-16-3-4-17-13/h3-4,9-10H,1-2,5-8H2,(H,16,17)(H,18,19,20)
• InChIKey: WPAALWCQGNYYHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1H-imidazol-2-ylmethyl)amino]-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-{4-[(1H-imidazol-2-ylmethyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: N-(1H-imidazol-2-ylmethyl)-7-(1H-tetrazol-1-ylacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 12.61437
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.307423
• LogD (pH = 7.4): -1.6489189
• Log P: -1.6231544
• 摩尔折射率: 107.4002 cm^3
• 极化性: 34.227486 Å^3
• 极化表面积: 130.4 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: 7
• 质子供体: 2
• Log P: -1.12
• LOG S: -2.14
• 极化表面积: 130.4 Å^2
• 可自由旋转的化学键: 5