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

• ChemBase编号: 642415
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(nc2c(C(NC(=O)C3CCC3)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)C1CCC1
• InChI: InChI=1S/C19H28N4O2/c24-12-13-7-9-23(10-8-13)19-20-11-15-16(5-2-6-17(15)22-19)21-18(25)14-3-1-4-14/h11,13-14,16,24H,1-10,12H2,(H,21,25)
• InChIKey: UUDVOIHQEDZQQT-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}cyclobutanecarboxamide
• IUPAC传统名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}cyclobutanecarboxamide
• 别名: N-{2-[4-(hydroxymethyl)-1-piperidinyl]-5,6,7,8-tetrahydro-5-quinazolinyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.955933
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6408112
• LogD (pH = 7.4): 1.6468371
• Log P: 1.6469145
• 摩尔折射率: 97.3146 cm^3
• 极化性: 36.875874 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 1.01
• LOG S: -4.45
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4