N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]pyridine-2-carboxamide

• ChemBase编号: 516129
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nc2c(C(NC(=O)c3ncccc3)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1ccccn1)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C20H25N5O2/c1-20(2)11-16(23-18(26)15-5-3-4-6-21-15)14-13-22-19(24-17(14)12-20)25-7-9-27-10-8-25/h3-6,13,16H,7-12H2,1-2H3,(H,23,26)
• InChIKey: KQVRANNAFJLGSE-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]pyridine-2-carboxamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]pyridine-2-carboxamide
• 别名: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.252078
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0300405
• LogD (pH = 7.4): 2.0347464
• Log P: 2.0348074
• 摩尔折射率: 103.0119 cm^3
• 极化性: 38.797688 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.98
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 3