N-(1-methoxypropan-2-yl)-5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 858089
• 分子式: C19H27N5O3S
• 平均质量: 405.51438
• 单一同位素质量: 405.18346075
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)NC(COC)C
• Canonical SMILES: COCC(NC(=O)c1sc2c(c1C)c(NCCCN1CCCC1=O)ncn2)C
• InChI: InChI=1S/C19H27N5O3S/c1-12(10-27-3)23-18(26)16-13(2)15-17(21-11-22-19(15)28-16)20-7-5-9-24-8-4-6-14(24)25/h11-12H,4-10H2,1-3H3,(H,23,26)(H,20,21,22)
• InChIKey: SYUGZKCFWPFDBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(1-methoxypropan-2-yl)-5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-methoxy-1-methylethyl)-5-methyl-4-{[3-(2-oxo-1-pyrrolidinyl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.70927
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.981169
• LogD (pH = 7.4): 0.98271644
• Log P: 0.98273623
• 摩尔折射率: 110.836 cm^3
• 极化性: 41.29498 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.77
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 8