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

• ChemBase编号: 388305
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: n1nn(cn1)CCCC(=O)N1CCc2c(ncnc2CC1)NC1CCC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2NC1CCC1)CCCn1cnnn1
• InChI: InChI=1S/C17H24N8O/c26-16(5-2-8-25-12-20-22-23-25)24-9-6-14-15(7-10-24)18-11-19-17(14)21-13-3-1-4-13/h11-13H,1-10H2,(H,18,19,21)
• InChIKey: UKNXRORHJHIOIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclobutylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(cyclobutylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: N-cyclobutyl-7-[4-(1H-tetrazol-1-yl)butanoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.211391
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.07890142
• LogD (pH = 7.4): 0.13275053
• Log P: 0.13348322
• 摩尔折射率: 111.7724 cm^3
• 极化性: 36.238266 Å^3
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.73
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 6