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

• ChemBase编号: 822305
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1CCOCC1)C)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(NCCCN1CCOCC1)ncn2)C
• InChI: InChI=1S/C17H25N5O2S/c1-12-13-15(18-5-4-6-22-7-9-24-10-8-22)19-11-20-16(13)25-14(12)17(23)21(2)3/h11H,4-10H2,1-3H3,(H,18,19,20)
• InChIKey: FLCJMWRLUKCNDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.21438
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.48420084
• LogD (pH = 7.4): 0.9730347
• Log P: 1.164415
• 摩尔折射率: 102.1784 cm^3
• 极化性: 37.895542 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.23
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6