4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 587394
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(c2c3c(ncn2)CCC3)c2c(nc(c1)NCCOC)[nH]cc2
• Canonical SMILES: COCCNc1cc(c2ncnc3c2CCC3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H19N5O/c1-23-8-7-18-15-9-13(11-5-6-19-17(11)22-15)16-12-3-2-4-14(12)20-10-21-16/h5-6,9-10H,2-4,7-8H2,1H3,(H2,18,19,22)
• InChIKey: UWKBIIQYBMTHNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.835714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0973735
• LogD (pH = 7.4): 2.2312016
• Log P: 2.2332244
• 摩尔折射率: 90.3769 cm^3
• 极化性: 35.141098 Å^3
• 极化表面积: 75.72 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: 1.52
• LOG S: -2.75
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 5