N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2-(propan-2-yloxy)acetamide

• ChemBase编号: 733415
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(nc2c(C(NC(=O)COC(C)C)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)COC(C)C
• InChI: InChI=1S/C19H30N4O3/c1-13(2)26-12-18(25)21-16-4-3-5-17-15(16)10-20-19(22-17)23-8-6-14(11-24)7-9-23/h10,13-14,16,24H,3-9,11-12H2,1-2H3,(H,21,25)
• InChIKey: WXJKGHJRBOGESA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2-(propan-2-yloxy)acetamide
• IUPAC传统名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2-isopropoxyacetamide
• 别名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2-isopropoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.260469
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.015708
• LogD (pH = 7.4): 1.021733
• Log P: 1.021811
• 摩尔折射率: 100.9352 cm^3
• 极化性: 38.311283 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.57
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6