N-cyclopropyl-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 788080
• 分子式: C23H26N4O2S
• 平均质量: 422.54314
• 单一同位素质量: 422.17764709
• SMILES: c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)NC1CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1(CCOCC1)c1ccccc1)ncn2)NC1CC1
• InChI: InChI=1S/C23H26N4O2S/c1-15-18-20(25-14-26-22(18)30-19(15)21(28)27-17-7-8-17)24-13-23(9-11-29-12-10-23)16-5-3-2-4-6-16/h2-6,14,17H,7-13H2,1H3,(H,27,28)(H,24,25,26)
• InChIKey: DTNXYJVZMILMDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-cyclopropyl-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-cyclopropyl-5-methyl-4-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.7372465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4782495
• LogD (pH = 7.4): 3.4797719
• Log P: 3.4797914
• 摩尔折射率: 120.3205 cm^3
• 极化性: 45.132126 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.44
• LOG S: -5.21
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6