N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 369574
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: CC(N1CCn2c(C1)cc(n2)C(=O)NCc1nc(C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C20H28N6O/c1-13(2)25-8-9-26-15(12-25)10-18(24-26)20(27)21-11-19-22-14(3)16-6-4-5-7-17(16)23-19/h10,13H,4-9,11-12H2,1-3H3,(H,21,27)
• InChIKey: DQAZGWDCTLSJNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-isopropyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-isopropyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.80084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97730756
• LogD (pH = 7.4): 1.8400863
• Log P: 1.8764445
• 摩尔折射率: 116.6206 cm^3
• 极化性: 39.64142 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.42
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4