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

• ChemBase编号: 686550
• 分子式: C17H25N7OS
• 平均质量: 375.4917
• 单一同位素质量: 375.18412946
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)N(C)C)N(C)C)CC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C)N
• InChI: InChI=1S/C17H25N7OS/c1-6-11-13(26-16(18)19-11)15(25)24-8-7-10-12(9-24)20-17(23(4)5)21-14(10)22(2)3/h6-9H2,1-5H3,(H2,18,19)
• InChIKey: APQZFIYKDYUOIV-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 15.804123
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6127014
• LogD (pH = 7.4): 2.147362
• Log P: 2.161355
• 摩尔折射率: 106.4954 cm^3
• 极化性: 37.98908 Å^3
• 极化表面积: 91.48 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: 1
• Log P: 1.24
• LOG S: -3.0
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 4