N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(pyridin-2-yl)propanamide

• ChemBase编号: 671336
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(nc2c(C(NC(=O)CCc3ncccc3)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1)CCc1ccccn1
• InChI: InChI=1S/C22H29N5O2/c1-22(2)13-18(25-20(28)7-6-16-5-3-4-8-23-16)17-15-24-21(26-19(17)14-22)27-9-11-29-12-10-27/h3-5,8,15,18H,6-7,9-14H2,1-2H3,(H,25,28)
• InChIKey: UKLLVFBYPXLULY-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-(pyridin-2-yl)propanamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-3-(pyridin-2-yl)propanamide
• 别名: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-3-(2-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.038664
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8966964
• LogD (pH = 7.4): 1.9469317
• Log P: 1.947607
• 摩尔折射率: 111.6125 cm^3
• 极化性: 42.68036 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -5.16
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5