N2,N2,N4,N4-tetramethyl-7-phenylmethanesulfonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 621721
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: S(=O)(=O)(N1Cc2c(c(nc(n2)N(C)C)N(C)C)CC1)Cc1ccccc1
• Canonical SMILES: CN(c1nc2CN(CCc2c(n1)N(C)C)S(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C18H25N5O2S/c1-21(2)17-15-10-11-23(12-16(15)19-18(20-17)22(3)4)26(24,25)13-14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3
• InChIKey: GYYRARRBJBQHOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,N4,N4-tetramethyl-7-phenylmethanesulfonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,N4,N4-tetramethyl-7-phenylmethanesulfonyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: 7-(benzylsulfonyl)-N,N,N',N'-tetramethyl-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): 1.6705972
• LogD (pH = 7.4): 2.1872032
• Log P: 2.2004194
• 摩尔折射率: 105.7777 cm^3
• 极化性: 39.726135 Å^3
• 极化表面积: 69.64 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: 3.27
• LOG S: -4.73
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4