5-methyl-2-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase编号: 613427
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: n1c(N2CCC(Cn3nccc3)CC2)ncc(c1N)C
• Canonical SMILES: Cc1cnc(nc1N)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C14H20N6/c1-11-9-16-14(18-13(11)15)19-7-3-12(4-8-19)10-20-6-2-5-17-20/h2,5-6,9,12H,3-4,7-8,10H2,1H3,(H2,15,16,18)
• InChIKey: KDXBDXARIVYXQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC传统名: 5-methyl-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidin-4-amine
• 别名: 5-methyl-2-[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64298296
• LogD (pH = 7.4): 1.6896887
• Log P: 1.8138616
• 摩尔折射率: 92.3944 cm^3
• 极化性: 29.22731 Å^3
• 极化表面积: 72.86 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: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.7
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 3