N-{[1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 473458
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(C(=O)N2CC(CNC(=O)c3occc3)CCC2)nc(nc2c1CCCC2)N
• Canonical SMILES: Nc1nc2CCCCc2c(n1)C(=O)N1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C20H25N5O3/c21-20-23-15-7-2-1-6-14(15)17(24-20)19(27)25-9-3-5-13(12-25)11-22-18(26)16-8-4-10-28-16/h4,8,10,13H,1-3,5-7,9,11-12H2,(H,22,26)(H2,21,23,24)
• InChIKey: WYPHIHJFJUFLFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• 别名: N-({1-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)carbonyl]piperidin-3-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.025204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3558657
• LogD (pH = 7.4): 1.356207
• Log P: 1.3562114
• 摩尔折射率: 105.5331 cm^3
• 极化性: 38.693253 Å^3
• 极化表面积: 114.35 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: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.23
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 4