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

• ChemBase编号: 758432
• 分子式: C20H25N5O4
• 平均质量: 399.4436
• 单一同位素质量: 399.19065431
• SMILES: c1(nc2c(C(NC(=O)c3c(cc(nc3)O)O)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C20H25N5O4/c1-20(2)8-14(23-18(28)13-11-21-17(27)7-16(13)26)12-10-22-19(24-15(12)9-20)25-3-5-29-6-4-25/h7,10-11,14H,3-6,8-9H2,1-2H3,(H,23,28)(H2,21,26,27)
• InChIKey: NPRVEKSVIZOUNH-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]-4,6-dihydroxypyridine-3-carboxamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-4,6-dihydroxypyridine-3-carboxamide
• 别名: N-(7,7-dimethyl-2-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-5-yl)-4,6-dihydroxynicotinamide

理论计算性质

JChem

• Acid pKa: 8.8178215
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 2.281201
• LogD (pH = 7.4): 2.270175
• Log P: 2.286284
• 摩尔折射率: 107.6592 cm^3
• 极化性: 40.070477 Å^3
• 极化表面积: 120.7 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: 7
• 质子供体: 3
• Log P: 0.2
• LOG S: -3.59
• 极化表面积: 120.7 Å^2
• 可自由旋转的化学键: 3