3-(2-{[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]amino}propyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 586017
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(NCCn1c(=O)nc(cc1C)C)C
• Canonical SMILES: CC(Cn1cnc2c(c1=O)cccc2)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H23N5O2/c1-13-10-15(3)24(19(26)22-13)9-8-20-14(2)11-23-12-21-17-7-5-4-6-16(17)18(23)25/h4-7,10,12,14,20H,8-9,11H2,1-3H3
• InChIKey: FBNLZELVBSNEGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]amino}propyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(2-{[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]amino}propyl)quinazolin-4-one
• 别名: 3-(2-{[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]amino}propyl)quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0485873
• LogD (pH = 7.4): -0.437919
• Log P: 0.864482
• 摩尔折射率: 103.2414 cm^3
• 极化性: 37.7365 Å^3
• 极化表面积: 77.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.09
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6