4-[1-(1-{5-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidin-4-yl)ethyl]morpholine

• ChemBase编号: 502368
• 分子式: C24H30N6O2S
• 平均质量: 466.599
• 单一同位素质量: 466.21509523
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C)C(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1cccs1
• InChI: InChI=1S/C24H30N6O2S/c1-17(28-11-13-32-14-12-28)19-6-9-29(10-7-19)23(31)20-16-26-30(18(20)2)24-25-8-5-21(27-24)22-4-3-15-33-22/h3-5,8,15-17,19H,6-7,9-14H2,1-2H3
• InChIKey: HTAXJNIHMATOAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-{5-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidin-4-yl)ethyl]morpholine
• IUPAC传统名: 4-[1-(1-{5-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperidin-4-yl)ethyl]morpholine
• 别名: 4-{1-[1-({5-methyl-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-4-piperidinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.21506248
• LogD (pH = 7.4): 1.9884812
• Log P: 2.8075988
• 摩尔折射率: 130.468 cm^3
• 极化性: 50.197754 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.77
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5