1-[2-({[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)amino)pyrimidin-4-yl]piperidin-3-ol

• ChemBase编号: 608160
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(c1nc(N2CC(O)CCC2)ccn1)C
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N(Cc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C19H30N6O/c1-13(2)25-15(4)17(14(3)22-25)12-23(5)19-20-9-8-18(21-19)24-10-6-7-16(26)11-24/h8-9,13,16,26H,6-7,10-12H2,1-5H3
• InChIKey: TVSUEMSFUDLGBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)amino)pyrimidin-4-yl]piperidin-3-ol
• IUPAC传统名: 1-(2-{[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl](methyl)amino}pyrimidin-4-yl)piperidin-3-ol
• 别名: 1-{2-[[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]pyrimidin-4-yl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.869825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4246525
• LogD (pH = 7.4): 2.4592192
• Log P: 2.571177
• 摩尔折射率: 117.7671 cm^3
• 极化性: 38.96816 Å^3
• 极化表面积: 70.31 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: 1
• Log P: 2.4
• LOG S: -3.86
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5