N-(3-methoxypropyl)-6-methyl-2-({methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}methyl)quinazolin-4-amine

• ChemBase编号: 761364
• 分子式: C21H29N5OS
• 平均质量: 399.55286
• 单一同位素质量: 399.20928157
• SMILES: c1(nc(cs1)C)C(N(Cc1nc(c2c(n1)ccc(c2)C)NCCCOC)C)C
• Canonical SMILES: COCCCNc1nc(CN(C(c2scc(n2)C)C)C)nc2c1cc(C)cc2
• InChI: InChI=1S/C21H29N5OS/c1-14-7-8-18-17(11-14)20(22-9-6-10-27-5)25-19(24-18)12-26(4)16(3)21-23-15(2)13-28-21/h7-8,11,13,16H,6,9-10,12H2,1-5H3,(H,22,24,25)
• InChIKey: WVUCINIMOIWBEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-6-methyl-2-({methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}methyl)quinazolin-4-amine
• IUPAC传统名: N-(3-methoxypropyl)-6-methyl-2-({methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}methyl)quinazolin-4-amine
• 别名: N-(3-methoxypropyl)-6-methyl-2-({methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}methyl)-4-quinazolinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5302632
• LogD (pH = 7.4): 3.6693842
• Log P: 3.6714797
• 摩尔折射率: 116.5447 cm^3
• 极化性: 45.023624 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.83
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 8