N-methyl-1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-amine

• ChemBase编号: 614538
• 分子式: C21H34N6
• 平均质量: 370.53486
• 单一同位素质量: 370.28449512
• SMILES: c1(c(n(nc1C)C)C)CN(C1CCN(c2nc(nc(c2)C(C)C)C)CC1)C
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCC(CC1)N(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C21H34N6/c1-14(2)20-12-21(23-17(5)22-20)27-10-8-18(9-11-27)25(6)13-19-15(3)24-26(7)16(19)4/h12,14,18H,8-11,13H2,1-7H3
• InChIKey: UJMRWJBYMQHIRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-(6-isopropyl-2-methylpyrimidin-4-yl)-N-methyl-N-[(trimethylpyrazol-4-yl)methyl]piperidin-4-amine
• 别名: 1-(6-isopropyl-2-methylpyrimidin-4-yl)-N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1258436
• LogD (pH = 7.4): 1.6836606
• Log P: 3.229845
• 摩尔折射率: 124.59 cm^3
• 极化性: 42.258087 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.25
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5