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

• ChemBase编号: 428293
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nc2c(C(Nc3nccnc3)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2Nc1cnccn1)(C)C
• InChI: InChI=1S/C19H26N6O/c1-19(2)9-15(23-17-12-20-5-6-21-17)14-11-22-18(24-16(14)10-19)25-7-3-13(26)4-8-25/h5-6,11-13,15,26H,3-4,7-10H2,1-2H3,(H,21,23)
• InChIKey: URQPLWYABBRYMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.157346
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.9553594
• LogD (pH = 7.4): 0.96069545
• Log P: 0.96076393
• 摩尔折射率: 102.409 cm^3
• 极化性: 37.966328 Å^3
• 极化表面积: 87.06 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: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.28
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 3