3-[5-(2-amino-6-methylpyrimidin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide

• ChemBase编号: 662559
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(c1nc(nc(c1)C)N)C2
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C17H25N7O2/c1-12-9-15(21-17(18)20-12)23-6-2-7-24-14(11-23)10-13(22-24)3-4-16(26)19-5-8-25/h9-10,25H,2-8,11H2,1H3,(H,19,26)(H2,18,20,21)
• InChIKey: UAOYUHLCUXSVPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-amino-6-methylpyrimidin-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-(2-amino-6-methylpyrimidin-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide
• 别名: 3-[5-(2-amino-6-methyl-4-pyrimidinyl)-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: 15.034555
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.4548626
• LogD (pH = 7.4): -1.2916616
• Log P: -0.6228995
• 摩尔折射率: 111.4882 cm^3
• 极化性: 36.62783 Å^3
• 极化表面积: 122.19 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: 3
• Log P: -1.18
• LOG S: -2.12
• 极化表面积: 122.19 Å^2
• 可自由旋转的化学键: 6