N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-hydroxypyridine-2-carboxamide

• ChemBase编号: 750973
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(nc2c(C(NC(=O)c3ncccc3O)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(c1ncccc1O)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C16H19N5O2/c1-21(2)16-18-9-10-11(5-3-6-12(10)20-16)19-15(23)14-13(22)7-4-8-17-14/h4,7-9,11,22H,3,5-6H2,1-2H3,(H,19,23)
• InChIKey: QEQCRUNTTZKMNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-hydroxypyridine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-hydroxypyridine-2-carboxamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-hydroxypyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5357833
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.001459
• LogD (pH = 7.4): 1.7810152
• Log P: 2.0126762
• 摩尔折射率: 86.8946 cm^3
• 极化性: 32.09363 Å^3
• 极化表面积: 91.24 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: 2
• Log P: 2.42
• LOG S: -3.55
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3