N-(2-methoxyethyl)-N,5-dimethyl-4-{[3-(morpholin-4-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 789281
• 分子式: C19H29N5O3S
• 平均质量: 407.53026
• 单一同位素质量: 407.19911081
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1CCOCC1)C)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1sc2c(c1C)c(NCCCN1CCOCC1)ncn2)C
• InChI: InChI=1S/C19H29N5O3S/c1-14-15-17(20-5-4-6-24-8-11-27-12-9-24)21-13-22-18(15)28-16(14)19(25)23(2)7-10-26-3/h13H,4-12H2,1-3H3,(H,20,21,22)
• InChIKey: NMGBIBLGEIHEDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.213991
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.53116494
• LogD (pH = 7.4): 0.9260621
• Log P: 1.1174395
• 摩尔折射率: 113.2219 cm^3
• 极化性: 42.284275 Å^3
• 极化表面积: 79.82 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: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.1
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 8