N2,N2,N4,N4-tetramethyl-7-(2-propyl-1,3-thiazole-4-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 556591
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)c1nc(sc1)CCC)CC2)N(C)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C18H26N6OS/c1-6-7-15-19-14(11-26-15)17(25)24-9-8-12-13(10-24)20-18(23(4)5)21-16(12)22(2)3/h11H,6-10H2,1-5H3
• InChIKey: NCVHFQDDVFVSOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,N4,N4-tetramethyl-7-(2-propyl-1,3-thiazole-4-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,N4,N4-tetramethyl-7-(2-propyl-1,3-thiazole-4-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N,N,N',N'-tetramethyl-7-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4490461
• LogD (pH = 7.4): 2.9817376
• Log P: 2.9957051
• 摩尔折射率: 106.6158 cm^3
• 极化性: 38.67054 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.66
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5