2,3-dimethyl-7-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 457452
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c12c(=O)n(c(nc1CCN(Cc1c(n(nc1)CC=C)C)CC2)C)C
• Canonical SMILES: C=CCn1ncc(c1C)CN1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C18H25N5O/c1-5-8-23-13(2)15(11-19-23)12-22-9-6-16-17(7-10-22)20-14(3)21(4)18(16)24/h5,11H,1,6-10,12H2,2-4H3
• InChIKey: XIVXKRHELKHSBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dimethyl-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): -2.2389283
• LogD (pH = 7.4): -0.489149
• Log P: 0.64362305
• 摩尔折射率: 108.6553 cm^3
• 极化性: 36.19782 Å^3
• 极化表面积: 53.73 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: 4
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.13
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4