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

• ChemBase编号: 334913
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(nc2c(C(NC(=O)C3CC3)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)C1CC1
• InChI: InChI=1S/C18H26N4O2/c23-11-12-6-8-22(9-7-12)18-19-10-14-15(2-1-3-16(14)21-18)20-17(24)13-4-5-13/h10,12-13,15,23H,1-9,11H2,(H,20,24)
• InChIKey: SXPPXYHJOXCVBV-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}cyclopropanecarboxamide
• IUPAC传统名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}cyclopropanecarboxamide
• 别名: N-{2-[4-(hydroxymethyl)-1-piperidinyl]-5,6,7,8-tetrahydro-5-quinazolinyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.913664
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1962426
• LogD (pH = 7.4): 1.2022684
• Log P: 1.2023458
• 摩尔折射率: 92.7136 cm^3
• 极化性: 35.03921 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: 0.45
• LOG S: -4.17
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4