3-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}propanamide

• ChemBase编号: 367877
• 分子式: C22H31N5O3S
• 平均质量: 445.57824
• 单一同位素质量: 445.21476088
• SMILES: S1(=O)(=O)CC(N(CCC(=O)NCc2nc(c3c(n2)c(ccc3)C)N2CCCC2)C)CC1
• Canonical SMILES: O=C(NCc1nc(N2CCCC2)c2c(n1)c(C)ccc2)CCN(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C22H31N5O3S/c1-16-6-5-7-18-21(16)24-19(25-22(18)27-10-3-4-11-27)14-23-20(28)8-12-26(2)17-9-13-31(29,30)15-17/h5-7,17H,3-4,8-15H2,1-2H3,(H,23,28)
• InChIKey: PQDGOWALMCJTHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}propanamide
• IUPAC传统名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}propanamide
• 别名: N~3~-(1,1-dioxidotetrahydro-3-thienyl)-N~3~-methyl-N~1~-{[8-methyl-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 13.263743
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.045263506
• LogD (pH = 7.4): 1.3748845
• Log P: 1.5413824
• 摩尔折射率: 122.2321 cm^3
• 极化性: 48.340237 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.62
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 7