2-methyl-6-(propan-2-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidin-4-amine

• ChemBase编号: 472246
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c1(nc(nc(c1)C(C)C)C)NC1CN(Cc2cnccc2)CCC1
• Canonical SMILES: Cc1nc(NC2CCCN(C2)Cc2cccnc2)cc(n1)C(C)C
• InChI: InChI=1S/C19H27N5/c1-14(2)18-10-19(22-15(3)21-18)23-17-7-5-9-24(13-17)12-16-6-4-8-20-11-16/h4,6,8,10-11,14,17H,5,7,9,12-13H2,1-3H3,(H,21,22,23)
• InChIKey: JASJBBNJHXACNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(propan-2-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-2-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidin-4-amine
• 别名: 6-isopropyl-2-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -2.23

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.42066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28072134
• LogD (pH = 7.4): 2.3474798
• Log P: 3.052795
• 摩尔折射率: 99.3329 cm^3
• 极化性: 37.430885 Å^3
• 极化表面积: 53.94 Å^2