4-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-N-butyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 394653
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2
• InChI: InChI=1S/C20H26N4OS/c1-3-4-7-21-19(25)17-12(2)16-18(23-11-24-20(16)26-17)22-10-15-9-13-5-6-14(15)8-13/h5-6,11,13-15H,3-4,7-10H2,1-2H3,(H,21,25)(H,22,23,24)/t13-,14+,15-/m1/s1
• InChIKey: XJUBWOWLQMNKJD-QLFBSQMISA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-N-butyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-N-butyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-N-butyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.630626
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8210762
• LogD (pH = 7.4): 3.8226197
• Log P: 3.8226395
• 摩尔折射率: 108.7519 cm^3
• 极化性: 40.20328 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 4.78
• LOG S: -6.08
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5