7-(4-methoxy-2-methylbenzoyl)-N2,N2,N4,N4-tetramethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 488191
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)c1c(cc(cc1)OC)C)CC2)N(C)C
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C20H27N5O2/c1-13-11-14(27-6)7-8-15(13)19(26)25-10-9-16-17(12-25)21-20(24(4)5)22-18(16)23(2)3/h7-8,11H,9-10,12H2,1-6H3
• InChIKey: FBZVAYZNLSRTOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-methoxy-2-methylbenzoyl)-N2,N2,N4,N4-tetramethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: 7-(4-methoxy-2-methylbenzoyl)-N2,N2,N4,N4-tetramethyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: 7-(4-methoxy-2-methylbenzoyl)-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): 2.4919693
• LogD (pH = 7.4): 3.0246747
• Log P: 3.038643
• 摩尔折射率: 109.6152 cm^3
• 极化性: 39.686356 Å^3
• 极化表面积: 61.8 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: 3.07
• LOG S: -4.52
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4