2-{5-cyclopropyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 554232
• 分子式: C22H23N5OS
• 平均质量: 405.51592
• 单一同位素质量: 405.16233138
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C1CC1)C(=O)N1C2CC(C1)CC2
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)N1CC2CC1CC2
• InChI: InChI=1S/C22H23N5OS/c1-13-10-23-22(25-19(13)18-3-2-8-29-18)27-20(15-5-6-15)17(11-24-27)21(28)26-12-14-4-7-16(26)9-14/h2-3,8,10-11,14-16H,4-7,9,12H2,1H3
• InChIKey: LTKCCTAREBCCMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-cyclopropyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: 2-{5-cyclopropyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• 别名: 2-({5-cyclopropyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8608744
• LogD (pH = 7.4): 3.8608813
• Log P: 3.8608813
• 摩尔折射率: 113.4924 cm^3
• 极化性: 43.483334 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -6.02
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4