1-(2-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 604844
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1c(N2CC(CC2)O)ccnc1NCc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C16H24N6O/c1-16(2,3)13-8-11(20-21-13)9-18-15-17-6-4-14(19-15)22-7-5-12(23)10-22/h4,6,8,12,23H,5,7,9-10H2,1-3H3,(H,20,21)(H,17,18,19)
• InChIKey: UEYASQRHDSJPRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: 1-(2-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• 别名: 1-(2-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.649327
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.5239543
• LogD (pH = 7.4): 1.5884678
• Log P: 1.7370872
• 摩尔折射率: 92.7843 cm^3
• 极化性: 33.61297 Å^3
• 极化表面积: 89.96 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: 4
• 质子供体: 3
• Log P: 1.73
• LOG S: -2.98
• 极化表面积: 89.96 Å^2
• 可自由旋转的化学键: 5