2-amino-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 735729
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(C(=O)NC2CCN(CC2)CCSC)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)c1cnc(nc1c1ccccc1)N
• InChI: InChI=1S/C19H25N5OS/c1-26-12-11-24-9-7-15(8-10-24)22-18(25)16-13-21-19(20)23-17(16)14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3,(H,22,25)(H2,20,21,23)
• InChIKey: YFIIIKDQBAXGAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-4-phenylpyrimidine-5-carboxamide
• 别名: 2-amino-N-{1-[2-(methylthio)ethyl]piperidin-4-yl}-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.633729
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1797631
• LogD (pH = 7.4): 0.53497326
• Log P: 1.8261628
• 摩尔折射率: 108.685 cm^3
• 极化性: 42.06378 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.23
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6