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

• ChemBase编号: 539019
• 分子式: C19H29N5O2S
• 平均质量: 391.53086
• 单一同位素质量: 391.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1CCOCC1)C)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1sc2c(c1C)c(NCCCN1CCOCC1)ncn2
• InChI: InChI=1S/C19H29N5O2S/c1-3-4-6-21-18(25)16-14(2)15-17(22-13-23-19(15)27-16)20-7-5-8-24-9-11-26-12-10-24/h13H,3-12H2,1-2H3,(H,21,25)(H,20,22,23)
• InChIKey: BBEYJADYNBZQRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.630671
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.61597
• LogD (pH = 7.4): 2.0732439
• Log P: 2.264638
• 摩尔折射率: 111.1553 cm^3
• 极化性: 41.567657 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 3.35
• LOG S: -3.89
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7