3-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-(3-methylcinnolin-5-yl)urea

• ChemBase编号: 410469
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(=O)Nc1c2c(nnc(c2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc2c1cc(C)nn2)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H24N6O/c1-13-12-16-18(8-5-9-19(16)27-26-13)25-21(28)22-11-10-20-23-14(2)15-6-3-4-7-17(15)24-20/h5,8-9,12H,3-4,6-7,10-11H2,1-2H3,(H2,22,25,28)
• InChIKey: QOJAEWIVCLUHNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-(3-methylcinnolin-5-yl)urea
• IUPAC传统名: 3-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-(3-methylcinnolin-5-yl)urea
• 别名: N-(3-methylcinnolin-5-yl)-N'-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.671834
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4410563
• LogD (pH = 7.4): 2.4442527
• Log P: 2.444296
• 摩尔折射率: 110.0074 cm^3
• 极化性: 41.72802 Å^3
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.05
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 4