N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 403174
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1([nH]nc(c1)C)C(=O)NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H27N5O/c1-11-7-13(24-23-11)16(25)21-14-8-19(5,6)9-15-12(14)10-20-17(22-15)18(2,3)4/h7,10,14H,8-9H2,1-6H3,(H,21,25)(H,23,24)
• InChIKey: CVORPAHIFXRCEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-5-methyl-2H-pyrazole-3-carboxamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.868515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9841104
• LogD (pH = 7.4): 2.9832664
• Log P: 2.9847062
• 摩尔折射率: 98.5749 cm^3
• 极化性: 37.074368 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.12
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3