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

• ChemBase编号: 359187
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(nc2c(C(NC(=O)NCc3occc3)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)NCc1ccco1
• InChI: InChI=1S/C20H27N5O3/c26-13-14-6-8-25(9-7-14)19-21-12-16-17(23-19)4-1-5-18(16)24-20(27)22-11-15-3-2-10-28-15/h2-3,10,12,14,18,26H,1,4-9,11,13H2,(H2,22,24,27)
• InChIKey: UHXCNKIURZPITO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-ylmethyl)-1-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}urea
• IUPAC传统名: 3-(furan-2-ylmethyl)-1-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}urea
• 别名: N-(2-furylmethyl)-N'-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}urea

理论计算性质

JChem

• Acid pKa: 13.953615
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0913013
• LogD (pH = 7.4): 1.0973225
• Log P: 1.0973998
• 摩尔折射率: 105.8913 cm^3
• 极化性: 39.70556 Å^3
• 极化表面积: 103.52 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: 3
• Log P: 1.4
• LOG S: -3.21
• 极化表面积: 103.52 Å^2
• 可自由旋转的化学键: 5