1-{3-[4-(2-amino-6-methylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 476322
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1c(N2CCN(C(=O)C3CN(C(=O)CC)CCC3)CC2)cc(nc1N)C
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)N1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H28N6O2/c1-3-16(25)24-6-4-5-14(12-24)17(26)23-9-7-22(8-10-23)15-11-13(2)20-18(19)21-15/h11,14H,3-10,12H2,1-2H3,(H2,19,20,21)
• InChIKey: GITRXAUKXPJVPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-amino-6-methylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-{3-[4-(2-amino-6-methylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}propan-1-one
• 别名: 4-methyl-6-{4-[(1-propionyl-3-piperidinyl)carbonyl]-1-piperazinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.01899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4605713
• LogD (pH = 7.4): -0.31313476
• Log P: 0.37744448
• 摩尔折射率: 101.494 cm^3
• 极化性: 37.519096 Å^3
• 极化表面积: 95.66 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: 0.33
• LOG S: -3.42
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3