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

• ChemBase编号: 757975
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(nc(sc1)CCC)C(=O)N1Cc2c(c(nc(n2)C)N2CCCC2)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCc2c(C1)nc(nc2N1CCCC1)C
• InChI: InChI=1S/C19H25N5OS/c1-3-6-17-22-16(12-26-17)19(25)24-10-7-14-15(11-24)20-13(2)21-18(14)23-8-4-5-9-23/h12H,3-11H2,1-2H3
• InChIKey: FIRKWNCQJBSDBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2-propyl-1,3-thiazole
• IUPAC传统名: 4-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2-propyl-1,3-thiazole
• 别名: 2-methyl-7-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-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): 2.9973466
• LogD (pH = 7.4): 3.1700435
• Log P: 3.1727617
• 摩尔折射率: 104.4066 cm^3
• 极化性: 38.558243 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.76
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4