1,5-dimethyl (2R)-2-[(4-{[2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)formamido]pentanedioate

• ChemBase编号: 485347
• 分子式: C19H27N5O5S
• 平均质量: 437.51318
• 单一同位素质量: 437.17328999
• SMILES: c1(c(c2c(s1)ncnc2NCCN(C)C)C)C(=O)N[C@@H](C(=O)OC)CCC(=O)OC
• Canonical SMILES: COC(=O)[C@H](NC(=O)c1sc2c(c1C)c(NCCN(C)C)ncn2)CCC(=O)OC
• InChI: InChI=1S/C19H27N5O5S/c1-11-14-16(20-8-9-24(2)3)21-10-22-18(14)30-15(11)17(26)23-12(19(27)29-5)6-7-13(25)28-4/h10,12H,6-9H2,1-5H3,(H,23,26)(H,20,21,22)/t12-/m1/s1
• InChIKey: RSTLPOWZPRBQNK-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl (2R)-2-[(4-{[2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)formamido]pentanedioate
• IUPAC传统名: 1,5-dimethyl (2R)-2-[(4-{[2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)formamido]pentanedioate
• 别名: dimethyl N-[(4-{[2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)carbonyl]-D-glutamate

理论计算性质

JChem

• Acid pKa: 14.657416
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9494997
• LogD (pH = 7.4): -0.24624419
• Log P: 1.0846646
• 摩尔折射率: 114.2489 cm^3
• 极化性: 43.236526 Å^3
• 极化表面积: 122.75 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.5
• LOG S: -4.19
• 极化表面积: 122.75 Å^2
• 可自由旋转的化学键: 9