2-(ethylamino)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 792031
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1c2c(c(nc1CNC(=O)c1cnc(nc1)NCC)C)CCCC2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C17H22N6O/c1-3-18-17-20-8-12(9-21-17)16(24)19-10-15-22-11(2)13-6-4-5-7-14(13)23-15/h8-9H,3-7,10H2,1-2H3,(H,19,24)(H,18,20,21)
• InChIKey: YFMHSPDYVGPTLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.462499
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3118461
• LogD (pH = 7.4): 1.3120681
• Log P: 1.3120713
• 摩尔折射率: 94.0233 cm^3
• 极化性: 34.11048 Å^3
• 极化表面积: 92.69 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: 2
• Log P: 1.41
• LOG S: -2.78
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 5