2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)ethan-1-one

• ChemBase编号: 662877
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(CC(=O)N2CCc3c(CC2)ccc(c3)OC)c(nc(nc1C)N)C
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H24N4O2/c1-12-17(13(2)22-19(20)21-12)11-18(24)23-8-6-14-4-5-16(25-3)10-15(14)7-9-23/h4-5,10H,6-9,11H2,1-3H3,(H2,20,21,22)
• InChIKey: HMONCRIIQCTAMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
• 别名: 5-[2-(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-2-oxoethyl]-4,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1646881
• LogD (pH = 7.4): 1.3331975
• Log P: 1.3358452
• 摩尔折射率: 98.6153 cm^3
• 极化性: 36.842857 Å^3
• 极化表面积: 81.34 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: 1
• Log P: 2.22
• LOG S: -3.58
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 3