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

• ChemBase编号: 620883
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)NC1CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2)NC1CC1
• InChI: InChI=1S/C19H22N4OS/c1-10-15-17(20-8-13-7-11-2-3-12(13)6-11)21-9-22-19(15)25-16(10)18(24)23-14-4-5-14/h2-3,9,11-14H,4-8H2,1H3,(H,23,24)(H,20,21,22)/t11-,12+,13-/m1/s1
• InChIKey: ONDVTWAWEJJQJY-FRRDWIJNSA-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.737374
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9627445
• LogD (pH = 7.4): 2.9642851
• Log P: 2.964305
• 摩尔折射率: 102.0895 cm^3
• 极化性: 37.63944 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 3.55
• LOG S: -5.64
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5