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

• ChemBase编号: 764417
• 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)CCC=C)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: C=CCCC(=O)NC1CCCc2c1cnc(n2)N1CCC(CC1)CO
• InChI: InChI=1S/C19H28N4O2/c1-2-3-7-18(25)21-16-5-4-6-17-15(16)12-20-19(22-17)23-10-8-14(13-24)9-11-23/h2,12,14,16,24H,1,3-11,13H2,(H,21,25)
• InChIKey: WAVZYPZOVJOOGB-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}pent-4-enamide
• IUPAC传统名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}pent-4-enamide
• 别名: N-{2-[4-(hydroxymethyl)-1-piperidinyl]-5,6,7,8-tetrahydro-5-quinazolinyl}-4-pentenamide

理论计算性质

JChem

• Acid pKa: 15.030941
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7021315
• LogD (pH = 7.4): 1.7081574
• Log P: 1.7082348
• 摩尔折射率: 99.1874 cm^3
• 极化性: 37.354736 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -4.64
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6