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

• ChemBase编号: 726145
• 分子式: C16H22N8O2
• 平均质量: 358.39828
• 单一同位素质量: 358.18657198
• SMILES: n1nn(cn1)CCC(=O)N1CCc2c(ncnc2CC1)NC1CCOC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2NC1COCC1)CCn1cnnn1
• InChI: InChI=1S/C16H22N8O2/c25-15(3-7-24-11-19-21-22-24)23-5-1-13-14(2-6-23)17-10-18-16(13)20-12-4-8-26-9-12/h10-12H,1-9H2,(H,17,18,20)
• InChIKey: VNPXSTAPVKRFFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(oxolan-3-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(oxolan-3-ylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: N-(tetrahydrofuran-3-yl)-7-[3-(1H-tetrazol-1-yl)propanoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.497732
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.2162213
• LogD (pH = 7.4): -1.1647826
• Log P: -1.1640848
• 摩尔折射率: 108.8153 cm^3
• 极化性: 35.14257 Å^3
• 极化表面积: 110.95 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: 1
• Log P: -0.57
• LOG S: -2.64
• 极化表面积: 110.95 Å^2
• 可自由旋转的化学键: 5