N-cyclopropyl-2-methyl-6-(piperidin-3-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 501665
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c1(c(n(nc1C)C)C)CN(c1nc(nc(c1)C1CNCCC1)C)C1CC1
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H30N6/c1-13-18(14(2)25(4)24-13)12-26(17-7-8-17)20-10-19(22-15(3)23-20)16-6-5-9-21-11-16/h10,16-17,21H,5-9,11-12H2,1-4H3
• InChIKey: MTEQJAAAWBBYGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.80811495
• LogD (pH = 7.4): 0.34209567
• Log P: 2.6080036
• 摩尔折射率: 117.4263 cm^3
• 极化性: 39.685318 Å^3
• 极化表面积: 58.87 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: 2.32
• LOG S: -2.76
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5