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

• ChemBase编号: 655486
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)CCCn1nnnc1)CC2)C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)n(c(n2)C)C)CCCn1cnnn1
• InChI: InChI=1S/C15H21N7O2/c1-11-17-13-6-9-21(8-5-12(13)15(24)20(11)2)14(23)4-3-7-22-10-16-18-19-22/h10H,3-9H2,1-2H3
• InChIKey: TZCWXBWPHGHAQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-[4-(1,2,3,4-tetrazol-1-yl)butanoyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-[4-(1H-tetrazol-1-yl)butanoyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6329209
• LogD (pH = 7.4): -1.6329124
• Log P: -1.6329123
• 摩尔折射率: 101.528 cm^3
• 极化性: 32.715393 Å^3
• 极化表面积: 96.58 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: 6
• 质子供体: 0
• Log P: -1.28
• LOG S: -1.83
• 极化表面积: 98.8 Å^2
• 可自由旋转的化学键: 4