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

• ChemBase编号: 549257
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nc2c(C(NC(=O)c3c(nccc3)OC)CCC2)cn1)N(C)C
• Canonical SMILES: COc1ncccc1C(=O)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C17H21N5O2/c1-22(2)17-19-10-12-13(7-4-8-14(12)21-17)20-15(23)11-6-5-9-18-16(11)24-3/h5-6,9-10,13H,4,7-8H2,1-3H3,(H,20,23)
• InChIKey: XGZPIKKNSGIAML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.14676
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7099415
• LogD (pH = 7.4): 1.717085
• Log P: 1.7171775
• 摩尔折射率: 92.0624 cm^3
• 极化性: 33.996056 Å^3
• 极化表面积: 80.24 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: 1
• Log P: 2.24
• LOG S: -4.64
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 2