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

• ChemBase编号: 529934
• 分子式: C15H20N4S
• 平均质量: 288.4111
• 单一同位素质量: 288.14086766
• SMILES: c1(nc(ccn1)C)NC1CN(Cc2sccc2)CCC1
• Canonical SMILES: Cc1ccnc(n1)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C15H20N4S/c1-12-6-7-16-15(17-12)18-13-4-2-8-19(10-13)11-14-5-3-9-20-14/h3,5-7,9,13H,2,4,8,10-11H2,1H3,(H,16,17,18)
• InChIKey: GGBPPQBFTWLONI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.842955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33304253
• LogD (pH = 7.4): 1.4345123
• Log P: 2.4542334
• 摩尔折射率: 84.1864 cm^3
• 极化性: 31.531506 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.41
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4