3-(5-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-(2-hydroxyethyl)propanamide

• ChemBase编号: 431295
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(c1c3c(ncn1)CCC3)C2
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)c1ncnc2c1CCC2
• InChI: InChI=1S/C19H26N6O2/c26-10-7-20-18(27)6-5-14-11-15-12-24(8-2-9-25(15)23-14)19-16-3-1-4-17(16)21-13-22-19/h11,13,26H,1-10,12H2,(H,20,27)
• InChIKey: KLJQEWPQDRDDRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-(2-hydroxyethyl)propanamide
• IUPAC传统名: 3-(5-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-(2-hydroxyethyl)propanamide
• 别名: 3-[5-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.002709
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.020409178
• LogD (pH = 7.4): 0.27205682
• Log P: 0.2774718
• 摩尔折射率: 114.7077 cm^3
• 极化性: 38.345665 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.67
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6