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

• ChemBase编号: 561133
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(nc2c(C(NCc3cc(ccc3)C)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NCc1cccc(c1)C)(C)C
• InChI: InChI=1S/C23H32N4O/c1-16-5-4-6-17(11-16)14-24-20-12-23(2,3)13-21-19(20)15-25-22(26-21)27-9-7-18(28)8-10-27/h4-6,11,15,18,20,24,28H,7-10,12-14H2,1-3H3
• InChIKey: PTCQYIXCHGGQCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177564
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.41662255
• LogD (pH = 7.4): 1.9595076
• Log P: 3.4006433
• 摩尔折射率: 114.5047 cm^3
• 极化性: 43.746037 Å^3
• 极化表面积: 61.28 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: 2.74
• LOG S: -5.31
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4