N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]cyclobutanecarboxamide

• ChemBase编号: 479682
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(nc2c(C(NC(=O)C3CCC3)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NC(=O)C1CCC1)(C)C
• InChI: InChI=1S/C20H30N4O2/c1-20(2)10-16(22-18(26)13-4-3-5-13)15-12-21-19(23-17(15)11-20)24-8-6-14(25)7-9-24/h12-14,16,25H,3-11H2,1-2H3,(H,22,26)
• InChIKey: JNPRIYHBTBLPMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]cyclobutanecarboxamide
• IUPAC传统名: N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]cyclobutanecarboxamide
• 别名: N-[2-(4-hydroxy-1-piperidinyl)-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.873485
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7681066
• LogD (pH = 7.4): 1.7733132
• Log P: 1.7733799
• 摩尔折射率: 101.5203 cm^3
• 极化性: 38.713203 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -4.97
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3