1-[5-(cyclopentylamino)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-ol

• ChemBase编号: 675085
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(nc2c(C(NC3CCCC3)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NC1CCCC1)(C)C
• InChI: InChI=1S/C20H32N4O/c1-20(2)11-17(22-14-5-3-4-6-14)16-13-21-19(23-18(16)12-20)24-9-7-15(25)8-10-24/h13-15,17,22,25H,3-12H2,1-2H3
• InChIKey: LMWOEBCWOGAIJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(cyclopentylamino)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-ol
• IUPAC传统名: 1-[5-(cyclopentylamino)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol
• 别名: 1-[5-(cyclopentylamino)-7,7-dimethyl-5,6,7,8-tetrahydro-2-quinazolinyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6779937
• LogD (pH = 7.4): 0.27440736
• Log P: 2.5174508
• 摩尔折射率: 101.2641 cm^3
• 极化性: 39.019405 Å^3
• 极化表面积: 61.28 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: 2.55
• LOG S: -4.33
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3