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

• ChemBase编号: 823641
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: c1(nc(c2ccncc2)ccn1)NC1CN(Cc2sccc2)CCC1
• Canonical SMILES: C1CN(CC(C1)Nc1nccc(n1)c1ccncc1)Cc1cccs1
• InChI: InChI=1S/C19H21N5S/c1-3-16(13-24(11-1)14-17-4-2-12-25-17)22-19-21-10-7-18(23-19)15-5-8-20-9-6-15/h2,4-10,12,16H,1,3,11,13-14H2,(H,21,22,23)
• InChIKey: GNVPYIAVPAORLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.62555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23013343
• LogD (pH = 7.4): 1.9925675
• Log P: 3.1382663
• 摩尔折射率: 102.2022 cm^3
• 极化性: 39.831165 Å^3
• 极化表面积: 53.94 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: 2.39
• LOG S: -3.34
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5