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

• ChemBase编号: 690957
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nc2c(C(NC(=O)c3occc3)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)c1ccco1
• InChI: InChI=1S/C19H24N4O3/c24-12-13-6-8-23(9-7-13)19-20-11-14-15(3-1-4-16(14)22-19)21-18(25)17-5-2-10-26-17/h2,5,10-11,13,15,24H,1,3-4,6-9,12H2,(H,21,25)
• InChIKey: PREAXCPEFQETJC-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}furan-2-carboxamide
• IUPAC传统名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}furan-2-carboxamide
• 别名: N-{2-[4-(hydroxymethyl)-1-piperidinyl]-5,6,7,8-tetrahydro-5-quinazolinyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.050148
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3308687
• LogD (pH = 7.4): 1.3368932
• Log P: 1.3369707
• 摩尔折射率: 98.3758 cm^3
• 极化性: 36.51994 Å^3
• 极化表面积: 91.49 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: 5
• 质子供体: 2
• Log P: 1.16
• LOG S: -4.75
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 4