N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-3-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]propanamide

• ChemBase编号: 750573
• 分子式: C22H30ClN5O3S
• 平均质量: 480.0233
• 单一同位素质量: 479.17578853
• SMILES: S1(=O)(=O)CC(N(CCC(=O)NCc2nc(c3c(n2)ccc(c3)Cl)NC2CCCC2)C)CC1
• Canonical SMILES: O=C(NCc1nc(NC2CCCC2)c2c(n1)ccc(c2)Cl)CCN(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C22H30ClN5O3S/c1-28(17-9-11-32(30,31)14-17)10-8-21(29)24-13-20-26-19-7-6-15(23)12-18(19)22(27-20)25-16-4-2-3-5-16/h6-7,12,16-17H,2-5,8-11,13-14H2,1H3,(H,24,29)(H,25,26,27)
• InChIKey: DJYKTKYLZWLRFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.645657
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.2826743
• LogD (pH = 7.4): 1.6947647
• Log P: 1.861161
• 摩尔折射率: 126.6331 cm^3
• 极化性: 50.30048 Å^3
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.29
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 8