1-{5-[(2,3-dihydro-1H-inden-2-yl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-ol

• ChemBase编号: 365795
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1(nc2c(C(NC3Cc4c(C3)cccc4)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NC1Cc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C24H32N4O/c1-24(2)13-21(26-18-11-16-5-3-4-6-17(16)12-18)20-15-25-23(27-22(20)14-24)28-9-7-19(29)8-10-28/h3-6,15,18-19,21,26,29H,7-14H2,1-2H3
• InChIKey: KHAIMSDJPWPAAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(2,3-dihydro-1H-inden-2-yl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-ol
• IUPAC传统名: 1-[5-(2,3-dihydro-1H-inden-2-ylamino)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol
• 别名: 1-[5-(2,3-dihydro-1H-inden-2-ylamino)-7,7-dimethyl-5,6,7,8-tetrahydro-2-quinazolinyl]-4-piperidinol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 3.06
• LOG S: -5.37
• 极化表面积: 61.28 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.177565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.09924012
• LogD (pH = 7.4): 1.1769805
• Log P: 3.2755387
• 摩尔折射率: 117.1983 cm^3
• 极化性: 44.77977 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3