1-(4-{1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 606376
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: n1c(nc(cc1N1CCC(N2CCN(C(=O)C)CCC2)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC(CC1)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C20H34N6O/c1-5-17-15-19(22-20(21-17)23(3)4)26-11-7-18(8-12-26)25-10-6-9-24(13-14-25)16(2)27/h15,18H,5-14H2,1-4H3
• InChIKey: YHHBDKXPDISPRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}-1,4-diazepan-1-yl)ethanone
• 别名: 4-[4-(4-acetyl-1,4-diazepan-1-yl)piperidin-1-yl]-6-ethyl-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.0119293
• LogD (pH = 7.4): 0.014121784
• Log P: 1.5317525
• 摩尔折射率: 111.6952 cm^3
• 极化性: 41.479412 Å^3
• 极化表面积: 55.81 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: 2.69
• LOG S: -4.23
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4