N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 742980
• 分子式: C22H23N5O2S
• 平均质量: 421.51532
• 单一同位素质量: 421.157246
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)N(Cc1nocc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(NCCCc1ccccc1)ncn2)Cc1nocc1
• InChI: InChI=1S/C22H23N5O2S/c1-15-18-20(23-11-6-9-16-7-4-3-5-8-16)24-14-25-21(18)30-19(15)22(28)27(2)13-17-10-12-29-26-17/h3-5,7-8,10,12,14H,6,9,11,13H2,1-2H3,(H,23,24,25)
• InChIKey: WMKVHOFRVARWLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(3-isoxazolylmethyl)-N,5-dimethyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.275862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9309568
• LogD (pH = 7.4): 3.932485
• Log P: 3.9325047
• 摩尔折射率: 119.7204 cm^3
• 极化性: 44.11757 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.16
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8