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

• ChemBase编号: 726376
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(c2c3c(ncn2)CCC3)c2c(nc(c1)NCCN(C)C)[nH]cc2
• Canonical SMILES: CN(CCNc1cc(c2ncnc3c2CCC3)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C18H22N6/c1-24(2)9-8-19-16-10-14(12-6-7-20-18(12)23-16)17-13-4-3-5-15(13)21-11-22-17/h6-7,10-11H,3-5,8-9H2,1-2H3,(H2,19,20,23)
• InChIKey: OAEFYAXGIJZWNG-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-(dimethylamino)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-[2-(dimethylamino)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N'-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-N,N-dimethylethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 14.836085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8002597
• LogD (pH = 7.4): 0.889863
• Log P: 2.2988443
• 摩尔折射率: 97.3525 cm^3
• 极化性: 37.842083 Å^3
• 极化表面积: 69.73 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: 1.77
• LOG S: -2.06
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5