2-amino-N-methyl-N-[2-(oxan-2-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase编号: 613199
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(C(=O)N(CCC2OCCCC2)C)nc(nc2c1CCCC2)N
• Canonical SMILES: Nc1nc2CCCCc2c(n1)C(=O)N(CCC1CCCCO1)C
• InChI: InChI=1S/C17H26N4O2/c1-21(10-9-12-6-4-5-11-23-12)16(22)15-13-7-2-3-8-14(13)19-17(18)20-15/h12H,2-11H2,1H3,(H2,18,19,20)
• InChIKey: IUKKFEAWUJCGKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-methyl-N-[2-(oxan-2-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC传统名: 2-amino-N-methyl-N-[2-(oxan-2-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• 别名: 2-amino-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.91588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8323742
• LogD (pH = 7.4): 1.8327215
• Log P: 1.8327259
• 摩尔折射率: 90.648 cm^3
• 极化性: 33.71945 Å^3
• 极化表面积: 81.34 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.01
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 4