1-{3-[({5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)methyl]pyridin-2-yl}piperidin-3-ol

• ChemBase编号: 523826
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: N1(c2c(CNc3c4c(ncn3)CCC4)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNc1ncnc2c1CCC2
• InChI: InChI=1S/C18H23N5O/c24-14-5-3-9-23(11-14)18-13(4-2-8-19-18)10-20-17-15-6-1-7-16(15)21-12-22-17/h2,4,8,12,14,24H,1,3,5-7,9-11H2,(H,20,21,22)
• InChIKey: GNJFRKYUMWAENP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[({5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)methyl]pyridin-2-yl}piperidin-3-ol
• IUPAC传统名: 1-[3-({5H,6H,7H-cyclopenta[d]pyrimidin-4-ylamino}methyl)pyridin-2-yl]piperidin-3-ol
• 别名: 1-{3-[(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)methyl]pyridin-2-yl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.869799
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.94062895
• LogD (pH = 7.4): 1.9530987
• Log P: 1.9833372
• 摩尔折射率: 96.3883 cm^3
• 极化性: 35.090237 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: 1.3
• LOG S: -2.68
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 4