3-{[2-(dimethylamino)-6-methylpyrimidin-4-yl]amino}-1-(4-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 555426
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(nc(cc(n1)C)NCCC(=O)N1CCC(CC1)C)N(C)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CCNc1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C16H27N5O/c1-12-6-9-21(10-7-12)15(22)5-8-17-14-11-13(2)18-16(19-14)20(3)4/h11-12H,5-10H2,1-4H3,(H,17,18,19)
• InChIKey: XCVBTWQWHLFOQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(dimethylamino)-6-methylpyrimidin-4-yl]amino}-1-(4-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-{[2-(dimethylamino)-6-methylpyrimidin-4-yl]amino}-1-(4-methylpiperidin-1-yl)propan-1-one
• 别名: N~2~,N~2~,6-trimethyl-N~4~-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2658691
• LogD (pH = 7.4): 0.97083855
• Log P: 1.527962
• 摩尔折射率: 91.2859 cm^3
• 极化性: 33.319702 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.92
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5