3-(5-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-N-(propan-2-yl)propanamide

• ChemBase编号: 464555
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n12c(cc(n1)CCC(=O)NC(C)C)CN(Cc1cnc(nc1)N(C)C)CC2
• Canonical SMILES: CC(NC(=O)CCc1nn2c(c1)CN(CC2)Cc1cnc(nc1)N(C)C)C
• InChI: InChI=1S/C19H29N7O/c1-14(2)22-18(27)6-5-16-9-17-13-25(7-8-26(17)23-16)12-15-10-20-19(21-11-15)24(3)4/h9-11,14H,5-8,12-13H2,1-4H3,(H,22,27)
• InChIKey: SKKXISQAMIBMAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-(5-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-N-isopropylpropanamide
• 别名: 3-(5-{[2-(dimethylamino)-5-pyrimidinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-N-isopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.520052
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.60318434
• LogD (pH = 7.4): 0.7020892
• Log P: 0.8251208
• 摩尔折射率: 118.4352 cm^3
• 极化性: 40.105442 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -3.04
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7