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

• ChemBase编号: 668626
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)NCC
• Canonical SMILES: Cc1c(sc2c1c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2)C(=O)NCC
• InChI: InChI=1S/C18H22N4OS/c1-3-19-17(23)15-10(2)14-16(21-9-22-18(14)24-15)20-8-13-7-11-4-5-12(13)6-11/h4-5,9,11-13H,3,6-8H2,1-2H3,(H,19,23)(H,20,21,22)/t11-,12+,13-/m1/s1
• InChIKey: YXSKLOBGVVFCHL-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-ethyl-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-ethyl-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-ethyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.634455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8539848
• LogD (pH = 7.4): 2.8555286
• Log P: 2.8555484
• 摩尔折射率: 99.6269 cm^3
• 极化性: 36.52475 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: 3.72
• LOG S: -5.28
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4