1-(2-{[2-(pyridin-2-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 412961
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n1c(N2CC(CC2)O)ccnc1NCCc1ncccc1
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCCc1ccccn1
• InChI: InChI=1S/C15H19N5O/c21-13-6-10-20(11-13)14-5-9-18-15(19-14)17-8-4-12-3-1-2-7-16-12/h1-3,5,7,9,13,21H,4,6,8,10-11H2,(H,17,18,19)
• InChIKey: GQHDFYDWJLATPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(pyridin-2-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: 1-(2-{[2-(pyridin-2-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• 别名: 1-{2-[(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.785814
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.49821356
• LogD (pH = 7.4): 0.8159742
• Log P: 0.9871862
• 摩尔折射率: 83.096 cm^3
• 极化性: 30.379221 Å^3
• 极化表面积: 74.17 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: 2
• Log P: 1.19
• LOG S: -0.99
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 5