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

• ChemBase编号: 444883
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(NCCCN1CCCC1=O)ncn2)CC(=C)C
• InChI: InChI=1S/C21H29N5O2S/c1-5-25(12-14(2)3)21(28)18-15(4)17-19(23-13-24-20(17)29-18)22-9-7-11-26-10-6-8-16(26)27/h13H,2,5-12H2,1,3-4H3,(H,22,23,24)
• InChIKey: RTCZTFIRBDIMPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.21248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1666865
• LogD (pH = 7.4): 2.1682124
• Log P: 2.1682317
• 摩尔折射率: 118.4637 cm^3
• 极化性: 43.99919 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.53
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8