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

• ChemBase编号: 510912
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S(=O)(=O)(NC1c2c(nc(N3CCC(CC3)CO)nc2)CCC1)CCC
• Canonical SMILES: CCCS(=O)(=O)NC1CCCc2c1cnc(n2)N1CCC(CC1)CO
• InChI: InChI=1S/C17H28N4O3S/c1-2-10-25(23,24)20-16-5-3-4-15-14(16)11-18-17(19-15)21-8-6-13(12-22)7-9-21/h11,13,16,20,22H,2-10,12H2,1H3
• InChIKey: MUPLBBSQJDGATG-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}propane-1-sulfonamide
• IUPAC传统名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}propane-1-sulfonamide
• 别名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}propane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.578219
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9430868
• LogD (pH = 7.4): 0.9487763
• Log P: 0.94910794
• 摩尔折射率: 98.3118 cm^3
• 极化性: 38.05736 Å^3
• 极化表面积: 95.42 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: 1.58
• LOG S: -3.24
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5