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

• ChemBase编号: 549248
• 分子式: C16H23N7OS
• 平均质量: 361.46512
• 单一同位素质量: 361.16847939
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)c1c(nns1)CC)CC2)N(C)C
• Canonical SMILES: CCc1nnsc1C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C16H23N7OS/c1-6-11-13(25-20-19-11)15(24)23-8-7-10-12(9-23)17-16(22(4)5)18-14(10)21(2)3/h6-9H2,1-5H3
• InChIKey: NWPROWQCRGSKBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-N2,N2,N4,N4-tetramethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: 7-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-N2,N2,N4,N4-tetramethyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: 7-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6893109
• LogD (pH = 7.4): 2.222008
• Log P: 2.2359757
• 摩尔折射率: 101.4113 cm^3
• 极化性: 36.02952 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.25
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4