4-ethyl-2-methyl-5-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,3-thiazole

• ChemBase编号: 709401
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N3CCCC3)CC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCc2c(C1)nc(nc2N1CCCC1)C)C
• InChI: InChI=1S/C19H25N5OS/c1-4-15-17(26-13(3)22-15)19(25)24-10-7-14-16(11-24)20-12(2)21-18(14)23-8-5-6-9-23/h4-11H2,1-3H3
• InChIKey: HQXYECQMLITOQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-2-methyl-5-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,3-thiazole
• IUPAC传统名: 4-ethyl-2-methyl-5-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,3-thiazole
• 别名: 7-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5640006
• LogD (pH = 7.4): 2.7370117
• Log P: 2.7397337
• 摩尔折射率: 104.5532 cm^3
• 极化性: 38.480907 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.7
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3