2-methyl-3-[3-(1-methylpyrrolidin-2-yl)pyridin-2-yl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 185868
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1(c(=O)c2c(nc1C)cccc2)c1c(C2N(CCC2)C)cccn1
• Canonical SMILES: CN1CCCC1c1cccnc1n1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C19H20N4O/c1-13-21-16-9-4-3-7-14(16)19(24)23(13)18-15(8-5-11-20-18)17-10-6-12-22(17)2/h3-5,7-9,11,17H,6,10,12H2,1-2H3
• InChIKey: OROOVPKHQMEVKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[3-(1-methylpyrrolidin-2-yl)pyridin-2-yl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-methyl-3-[3-(1-methylpyrrolidin-2-yl)pyridin-2-yl]quinazolin-4-one

登记号

• PubChem SID: 164241778
• PubChem CID: 3706149

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20851165
• LogD (pH = 7.4): 1.9276087
• Log P: 2.4388213
• 摩尔折射率: 95.9747 cm^3
• 极化性: 35.70071 Å^3
• 极化表面积: 48.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds