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

• ChemBase编号: 467924
• 分子式: C19H25ClN6O
• 平均质量: 388.8944
• 单一同位素质量: 388.17783713
• SMILES: c1(nc2c(C(Nc3nnc(Cl)cc3)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2Nc1ccc(nn1)Cl)(C)C
• InChI: InChI=1S/C19H25ClN6O/c1-19(2)9-14(22-17-4-3-16(20)24-25-17)13-11-21-18(23-15(13)10-19)26-7-5-12(27)6-8-26/h3-4,11-12,14,27H,5-10H2,1-2H3,(H,22,25)
• InChIKey: IQBAHTDDPJOZLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.150588
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.0173607
• LogD (pH = 7.4): 2.0228183
• Log P: 2.0228882
• 摩尔折射率: 110.2953 cm^3
• 极化性: 39.94047 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: 2.92
• LOG S: -4.53
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 3