(2S)-1-{4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 478039
• 分子式: C18H19N5O3S
• 平均质量: 385.44016
• 单一同位素质量: 385.12086049
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)N1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1
• InChI: InChI=1S/C18H19N5O3S/c1-10-13-16(20-8-11-4-3-7-26-11)21-9-22-17(13)27-14(10)18(25)23-6-2-5-12(23)15(19)24/h3-4,7,9,12H,2,5-6,8H2,1H3,(H2,19,24)(H,20,21,22)/t12-/m0/s1
• InChIKey: LSSBSIDNJDORQQ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl}pyrrolidine-2-carboxamide
• 别名: 1-({4-[(2-furylmethyl)amino]-5-methylthieno[2,3-d]pyrimidin-6-yl}carbonyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.168402
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3764738
• LogD (pH = 7.4): 1.3778083
• Log P: 1.3778254
• 摩尔折射率: 102.416 cm^3
• 极化性: 37.87922 Å^3
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.92
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 5