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

• ChemBase编号: 776574
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1([nH]c(=O)c2c(n1)CCNCC2)N1CCN(C(=O)CC(C)C)CC1
• Canonical SMILES: CC(CC(=O)N1CCN(CC1)c1nc2CCNCCc2c(=O)[nH]1)C
• InChI: InChI=1S/C17H27N5O2/c1-12(2)11-15(23)21-7-9-22(10-8-21)17-19-14-4-6-18-5-3-13(14)16(24)20-17/h12,18H,3-11H2,1-2H3,(H,19,20,24)
• InChIKey: KOQGGTLYMRCFCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.792961
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4824197
• LogD (pH = 7.4): -2.3619454
• Log P: -1.1930953
• 摩尔折射率: 93.6014 cm^3
• 极化性: 35.440094 Å^3
• 极化表面积: 77.04 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: 4
• 质子供体: 2
• Log P: -1.33
• LOG S: -1.81
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3