1-(2-methyl-7-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidine

• ChemBase编号: 765109
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1Cc2c(c(nc(n2)C)N2CCCC2)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N1CCCC1)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C19H21N5OS/c1-12-20-16-11-24(19(25)15-10-17-14(22-15)5-9-26-17)8-4-13(16)18(21-12)23-6-2-3-7-23/h5,9-10,22H,2-4,6-8,11H2,1H3
• InChIKey: XYLHFPABTHHXEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-7-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidine
• IUPAC传统名: 1-(2-methyl-7-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidine
• 别名: 2-methyl-4-pyrrolidin-1-yl-7-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 9.8035145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.60206
• LogD (pH = 7.4): 2.7733293
• Log P: 2.7775176
• 摩尔折射率: 103.7555 cm^3
• 极化性: 39.152203 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.19
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2