N,N-dimethyl-1-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 485494
• 分子式: C23H29N5OS
• 平均质量: 423.57426
• 单一同位素质量: 423.20928157
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1sc2c(c1C)c(NCCCc1ccccc1)ncn2)C
• InChI: InChI=1S/C23H29N5OS/c1-16-19-21(24-12-7-10-17-8-5-4-6-9-17)25-15-26-22(19)30-20(16)23(29)28-13-11-18(14-28)27(2)3/h4-6,8-9,15,18H,7,10-14H2,1-3H3,(H,24,25,26)
• InChIKey: MMCBKGIYEGWPLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}pyrrolidin-3-amine
• 别名: 6-{[3-(dimethylamino)-1-pyrrolidinyl]carbonyl}-5-methyl-N-(3-phenylpropyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.275938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6311214
• LogD (pH = 7.4): 2.3029864
• Log P: 3.7288606
• 摩尔折射率: 124.7737 cm^3
• 极化性: 46.691162 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.95
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6