2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-7-methoxy-4-methylquinazoline

• ChemBase编号: 610192
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(nc(cc1C)C)C1CN(c2nc3c(c(n2)C)ccc(c3)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H23N5O/c1-12-9-13(2)24(22-12)15-7-8-23(11-15)19-20-14(3)17-6-5-16(25-4)10-18(17)21-19/h5-6,9-10,15H,7-8,11H2,1-4H3
• InChIKey: ZJIZULBZOARROT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-7-methoxy-4-methylquinazoline
• IUPAC传统名: 2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-7-methoxy-4-methylquinazoline
• 别名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-7-methoxy-4-methylquinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.515007
• LogD (pH = 7.4): 2.6915212
• Log P: 2.6943057
• 摩尔折射率: 109.53 cm^3
• 极化性: 37.947613 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 2.95
• LOG S: -4.18
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3