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

• ChemBase编号: 713557
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C21H29N5O/c1-20(2,3)19-22-11-13-16(9-21(4,5)10-17(13)24-19)23-18(27)15-8-14(25-26-15)12-6-7-12/h8,11-12,16H,6-7,9-10H2,1-5H3,(H,23,27)(H,25,26)
• InChIKey: RCUHVAXDWVXLFX-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-cyclopropyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-5-cyclopropyl-2H-pyrazole-3-carboxamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-cyclopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.708317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.699377
• LogD (pH = 7.4): 3.6978269
• Log P: 3.6999032
• 摩尔折射率: 105.9741 cm^3
• 极化性: 40.02718 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.82
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4