2-{5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 591921
• 分子式: C23H25N5OS
• 平均质量: 419.5425
• 单一同位素质量: 419.17798145
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N1C2CC(C1)CC2
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CC2CC1CC2)C
• InChI: InChI=1S/C23H25N5OS/c1-13-9-18(14(2)30-13)20-7-8-24-23(26-20)28-21(16-4-5-16)19(11-25-28)22(29)27-12-15-3-6-17(27)10-15/h7-9,11,15-17H,3-6,10,12H2,1-2H3
• InChIKey: VRUAWVFVYSBSHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: 2-{5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• 别名: 2-({5-cyclopropyl-1-[4-(2,5-dimethyl-3-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): 4.6424685
• LogD (pH = 7.4): 4.6424756
• Log P: 4.6424756
• 摩尔折射率: 118.7797 cm^3
• 极化性: 45.23373 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: 3.49
• LOG S: -6.47
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4