2-[(6-methylquinazolin-4-yl)amino]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}propanamide

• ChemBase编号: 356734
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n12nc(cc1CNCC2)CNC(=O)C(Nc1c2c(ncn1)ccc(c2)C)C
• Canonical SMILES: O=C(C(Nc1ncnc2c1cc(C)cc2)C)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H23N7O/c1-12-3-4-17-16(7-12)18(23-11-22-17)24-13(2)19(27)21-9-14-8-15-10-20-5-6-26(15)25-14/h3-4,7-8,11,13,20H,5-6,9-10H2,1-2H3,(H,21,27)(H,22,23,24)
• InChIKey: ZJDAFTMWMDAXTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-methylquinazolin-4-yl)amino]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}propanamide
• IUPAC传统名: 2-[(6-methylquinazolin-4-yl)amino]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}propanamide
• 别名: N~2~-(6-methylquinazolin-4-yl)-N~1~-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)alaninamide

理论计算性质

JChem

• Acid pKa: 13.390254
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1835657
• LogD (pH = 7.4): 0.5818266
• Log P: 1.0098307
• 摩尔折射率: 115.7967 cm^3
• 极化性: 40.158966 Å^3
• 极化表面积: 96.76 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: 5
• 质子供体: 3
• Log P: -0.05
• LOG S: -3.13
• 极化表面积: 96.76 Å^2
• 可自由旋转的化学键: 5