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

• ChemBase编号: 389544
• 分子式: C20H32N4OS
• 平均质量: 376.55928
• 单一同位素质量: 376.22968266
• SMILES: c1(nc2c(C(NC3CCSCC3)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NC1CCSCC1)(C)C
• InChI: InChI=1S/C20H32N4OS/c1-20(2)11-17(22-14-5-9-26-10-6-14)16-13-21-19(23-18(16)12-20)24-7-3-15(25)4-8-24/h13-15,17,22,25H,3-12H2,1-2H3
• InChIKey: NRIIGLIFZUZPQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7,7-dimethyl-5-[(thian-4-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-ol
• IUPAC传统名: 1-[7,7-dimethyl-5-(thian-4-ylamino)-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol
• 别名: 1-[7,7-dimethyl-5-(tetrahydro-2H-thiopyran-4-ylamino)-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): -1.1710628
• LogD (pH = 7.4): -0.15457688
• Log P: 2.015409
• 摩尔折射率: 109.304 cm^3
• 极化性: 42.08095 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: 1.76
• LOG S: -4.67
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3