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

• ChemBase编号: 435399
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: n1c(N2CC(CC2)O)ccnc1NCc1ccncc1
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCc1ccncc1
• InChI: InChI=1S/C14H17N5O/c20-12-4-8-19(10-12)13-3-7-16-14(18-13)17-9-11-1-5-15-6-2-11/h1-3,5-7,12,20H,4,8-10H2,(H,16,17,18)
• InChIKey: MXCKEGJHQWVYQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.515265
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6611825
• LogD (pH = 7.4): 0.51366884
• Log P: 0.6687015
• 摩尔折射率: 78.9188 cm^3
• 极化性: 28.613176 Å^3
• 极化表面积: 74.17 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: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -0.34
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 4