1-{2-methyl-4-[methyl({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one

• ChemBase编号: 542009
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)C)CC2)N(Cc1cn(nc1)C(C)C)C
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2N(Cc1cnn(c1)C(C)C)C)C
• InChI: InChI=1S/C19H28N6O/c1-13(2)25-12-16(10-20-25)11-23(5)19-17-6-8-24(15(4)26)9-7-18(17)21-14(3)22-19/h10,12-13H,6-9,11H2,1-5H3
• InChIKey: UBHZANGXYJPAJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-4-[methyl({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one
• IUPAC传统名: 1-(4-{[(1-isopropylpyrazol-4-yl)methyl](methyl)amino}-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethanone
• 别名: 7-acetyl-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N,2-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4954697
• LogD (pH = 7.4): 1.8326108
• Log P: 1.8391843
• 摩尔折射率: 115.0729 cm^3
• 极化性: 38.497562 Å^3
• 极化表面积: 67.15 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: 0.72
• LOG S: -2.42
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4