1-(2-{[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 789550
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1c(N2CC(CC2)O)ccnc1NCCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C17H24N6O/c24-12-7-10-23(11-12)16-6-9-19-17(20-16)18-8-5-15-13-3-1-2-4-14(13)21-22-15/h6,9,12,24H,1-5,7-8,10-11H2,(H,21,22)(H,18,19,20)
• InChIKey: MSHMGGODHWRHHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: 1-(2-{[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• 别名: 1-(2-{[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.769101
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.25580493
• LogD (pH = 7.4): 1.3297144
• Log P: 1.496689
• 摩尔折射率: 96.5644 cm^3
• 极化性: 34.57664 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: 1.67
• LOG S: -3.02
• 极化表面积: 89.96 Å^2
• 可自由旋转的化学键: 5