N-(3-hydroxypropyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 550384
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(C(=O)NCCCO)CCC1
• Canonical SMILES: OCCCNC(=O)C1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C15H21N5O2/c21-8-2-5-17-15(22)11-3-1-7-20(9-11)14-12-4-6-16-13(12)18-10-19-14/h4,6,10-11,21H,1-3,5,7-9H2,(H,17,22)(H,16,18,19)
• InChIKey: RJNLBLCVAGGZCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-3-carboxamide
• 别名: N-(3-hydroxypropyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5564785
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2641802
• LogD (pH = 7.4): 0.040441573
• Log P: 0.23407018
• 摩尔折射率: 84.608 cm^3
• 极化性: 31.910553 Å^3
• 极化表面积: 94.14 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: 0.93
• LOG S: -2.2
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 5