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

• ChemBase编号: 521226
• 分子式: C20H29N5O3S
• 平均质量: 419.54096
• 单一同位素质量: 419.19911081
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)NCCOC(C)C
• Canonical SMILES: CC(OCCNC(=O)c1sc2c(c1C)c(NCCCN1CCCC1=O)ncn2)C
• InChI: InChI=1S/C20H29N5O3S/c1-13(2)28-11-8-22-19(27)17-14(3)16-18(23-12-24-20(16)29-17)21-7-5-10-25-9-4-6-15(25)26/h12-13H,4-11H2,1-3H3,(H,22,27)(H,21,23,24)
• InChIKey: UXUTVJGXEXVCBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.3395244
• Log P: 1.3395442
• 摩尔折射率: 115.5846 cm^3
• 极化性: 43.12758 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.598695
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3379743

Provided by Chembridge

• Log P: 2.19
• LOG S: -4.35
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 2