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

• ChemBase编号: 831014
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nc2c(C(NC(=O)Cc3ncccc3)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)Cc1ccccn1
• InChI: InChI=1S/C21H27N5O2/c27-14-15-7-10-26(11-8-15)21-23-13-17-18(5-3-6-19(17)25-21)24-20(28)12-16-4-1-2-9-22-16/h1-2,4,9,13,15,18,27H,3,5-8,10-12,14H2,(H,24,28)
• InChIKey: ZLGJMQYYYSRPNB-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}-2-(pyridin-2-yl)acetamide
• IUPAC传统名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2-(pyridin-2-yl)acetamide
• 别名: N-{2-[4-(hydroxymethyl)-1-piperidinyl]-5,6,7,8-tetrahydro-5-quinazolinyl}-2-(2-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.831075
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3917154
• LogD (pH = 7.4): 1.424635
• Log P: 1.4250673
• 摩尔折射率: 107.5074 cm^3
• 极化性: 40.769547 Å^3
• 极化表面积: 91.24 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: 2
• Log P: 0.37
• LOG S: -5.04
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5