5-methyl-4-{[2-(morpholin-4-yl)ethyl]amino}-N-[3-(propan-2-yloxy)propyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 346630
• 分子式: C20H31N5O3S
• 平均质量: 421.55684
• 单一同位素质量: 421.21476088
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCOCC1)C)C(=O)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC(=O)c1sc2c(c1C)c(NCCN1CCOCC1)ncn2)C
• InChI: InChI=1S/C20H31N5O3S/c1-14(2)28-10-4-5-22-19(26)17-15(3)16-18(23-13-24-20(16)29-17)21-6-7-25-8-11-27-12-9-25/h13-14H,4-12H2,1-3H3,(H,22,26)(H,21,23,24)
• InChIKey: VHVUIBYCAQQPNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{[2-(morpholin-4-yl)ethyl]amino}-N-[3-(propan-2-yloxy)propyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(3-isopropoxypropyl)-5-methyl-4-{[2-(morpholin-4-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(3-isopropoxypropyl)-5-methyl-4-{[2-(4-morpholinyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.629234
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6433261
• LogD (pH = 7.4): 1.6177233
• Log P: 1.6671464
• 摩尔折射率: 117.4926 cm^3
• 极化性: 44.118874 Å^3
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.89
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 9