2-[5-methyl-4-(3-methylpiperidine-1-carbonyl)-1H-pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine

• ChemBase编号: 789687
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C)C(=O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1cnn(c1C)c1nccc(n1)c1cccs1
• InChI: InChI=1S/C19H21N5OS/c1-13-5-3-9-23(12-13)18(25)15-11-21-24(14(15)2)19-20-8-7-16(22-19)17-6-4-10-26-17/h4,6-8,10-11,13H,3,5,9,12H2,1-2H3
• InChIKey: QPSOYXOSSORYKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-methyl-4-(3-methylpiperidine-1-carbonyl)-1H-pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 2-[5-methyl-4-(3-methylpiperidine-1-carbonyl)pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine
• 别名: 2-{5-methyl-4-[(3-methyl-1-piperidinyl)carbonyl]-1H-pyrazol-1-yl}-4-(2-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3374474
• LogD (pH = 7.4): 3.3374562
• Log P: 3.3374565
• 摩尔折射率: 103.3192 cm^3
• 极化性: 39.49523 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 3.32
• LOG S: -5.31
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3