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

• ChemBase编号: 649519
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c12c(=O)[nH]c(nc1CCN(Cc1cc(OCC(=C)C)ccc1)CC2)C
• Canonical SMILES: CC(=C)COc1cccc(c1)CN1CCc2c(CC1)nc([nH]c2=O)C
• InChI: InChI=1S/C20H25N3O2/c1-14(2)13-25-17-6-4-5-16(11-17)12-23-9-7-18-19(8-10-23)21-15(3)22-20(18)24/h4-6,11H,1,7-10,12-13H2,2-3H3,(H,21,22,24)
• InChIKey: FBZLCOLTHMZRAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-methyl-7-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-methyl-7-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.353699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1626005
• LogD (pH = 7.4): 0.5305814
• Log P: 1.5229697
• 摩尔折射率: 100.4507 cm^3
• 极化性: 38.306713 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.72
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5