3-cyclopropyl-N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 701421
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NC1c2c(nc(nc2)N2CCOCC2)CC(C1)(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C21H28N6O2/c1-21(2)10-17(23-19(28)16-9-15(25-26-16)13-3-4-13)14-12-22-20(24-18(14)11-21)27-5-7-29-8-6-27/h9,12-13,17H,3-8,10-11H2,1-2H3,(H,23,28)(H,25,26)
• InChIKey: DAXPNULWLRLJAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-(7,7-dimethyl-2-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-5-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.708315
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9971129
• LogD (pH = 7.4): 1.9998417
• Log P: 2.001981
• 摩尔折射率: 111.0964 cm^3
• 极化性: 41.24192 Å^3
• 极化表面积: 96.03 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: 2
• Log P: 1.62
• LOG S: -3.47
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 4