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

• ChemBase编号: 454916
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1(CCOCC1)c1ccccc1)ncn2)NC1CCCC1
• InChI: InChI=1S/C25H30N4O2S/c1-17-20-22(26-15-25(11-13-31-14-12-25)18-7-3-2-4-8-18)27-16-28-24(20)32-21(17)23(30)29-19-9-5-6-10-19/h2-4,7-8,16,19H,5-6,9-15H2,1H3,(H,29,30)(H,26,27,28)
• InChIKey: PCXSVOADPWPEGS-UHFFFAOYSA-N

名称和登记号

名称

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

• 极化性: 48.811268 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
• Acid pKa: 14.737273
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.367387
• LogD (pH = 7.4): 4.3689094
• Log P: 4.3689284
• 摩尔折射率: 129.5225 cm^3

Provided by Chembridge

• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 4.55
• LOG S: -5.81