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

• ChemBase编号: 761083
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)NC1c2c(nc(nc2)N2CCOCC2)CC(C1)(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C21H30N6O2/c1-13(2)15-9-16(26-25-15)19(28)23-17-10-21(3,4)11-18-14(17)12-22-20(24-18)27-5-7-29-8-6-27/h9,12-13,17H,5-8,10-11H2,1-4H3,(H,23,28)(H,25,26)
• InChIKey: IWPHLCNTWIZDLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.743621
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4608293
• LogD (pH = 7.4): 2.4637294
• Log P: 2.4657068
• 摩尔折射率: 112.8986 cm^3
• 极化性: 41.961544 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: 1.9
• LOG S: -3.73
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 4