5-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-N-ethylpyrimidin-2-amine

• ChemBase编号: 399300
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c12c(nc(nc1CN(C(=O)c1cnc(nc1)NCC)CC2)C)N(C)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C17H23N7O/c1-5-18-17-19-8-12(9-20-17)16(25)24-7-6-13-14(10-24)21-11(2)22-15(13)23(3)4/h8-9H,5-7,10H2,1-4H3,(H,18,19,20)
• InChIKey: KFFKJJAAGMYDJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-N-ethylpyrimidin-2-amine
• IUPAC传统名: 5-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-N-ethylpyrimidin-2-amine
• 别名: 7-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-N,N,2-trimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.3166895
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.91473216
• LogD (pH = 7.4): 1.105936
• Log P: 1.1090151
• 摩尔折射率: 99.9133 cm^3
• 极化性: 35.40814 Å^3
• 极化表面积: 87.14 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: 1
• Log P: -0.5
• LOG S: -2.57
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 4