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

• ChemBase编号: 386080
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2
• InChI: InChI=1S/C20H26N4O2S/c1-12-16-18(22-10-15-9-13-4-5-14(15)8-13)23-11-24-20(16)27-17(12)19(25)21-6-3-7-26-2/h4-5,11,13-15H,3,6-10H2,1-2H3,(H,21,25)(H,22,23,24)/t13-,14+,15-/m1/s1
• InChIKey: BTMGMJZTZNOKEK-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-(3-methoxypropyl)-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-(3-methoxypropyl)-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-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.629442
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5101614
• LogD (pH = 7.4): 2.511705
• Log P: 2.5117247
• 摩尔折射率: 110.7872 cm^3
• 极化性: 40.909138 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 3.57
• LOG S: -5.33
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7