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

• ChemBase编号: 339532
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)C(n1nccc1)C)CC2)C)C
• Canonical SMILES: O=C(C(n1cccn1)C)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H21N5O2/c1-11(21-8-4-7-17-21)15(22)20-9-5-13-14(6-10-20)18-12(2)19(3)16(13)23/h4,7-8,11H,5-6,9-10H2,1-3H3
• InChIKey: AFGXOBLFCCUYQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-[2-(1H-pyrazol-1-yl)propanoyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-[2-(pyrazol-1-yl)propanoyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-[2-(1H-pyrazol-1-yl)propanoyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5415421
• LogD (pH = 7.4): -0.5414292
• Log P: -0.5414278
• 摩尔折射率: 97.9943 cm^3
• 极化性: 32.55498 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.63
• LOG S: -2.27
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 2