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

• ChemBase编号: 525523
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2
• InChI: InChI=1S/C22H27N5O2S/c1-12-17-20(24-10-16-9-13-2-3-15(16)8-13)25-11-26-21(17)30-18(12)22(29)27-6-4-14(5-7-27)19(23)28/h2-3,11,13-16H,4-10H2,1H3,(H2,23,28)(H,24,25,26)/t13-,15+,16-/m1/s1
• InChIKey: UJYIMYSXIQYIDL-VNQPRFMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.670692
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9870439
• LogD (pH = 7.4): 1.9885651
• Log P: 1.9885845
• 摩尔折射率: 119.9791 cm^3
• 极化性: 44.39328 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -4.2
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5