5-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-N-ethyl-4-methyl-1,3-thiazol-2-amine

• ChemBase编号: 585370
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N(C)C)CC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)C)C
• InChI: InChI=1S/C17H24N6OS/c1-6-18-17-19-10(2)14(25-17)16(24)23-8-7-12-13(9-23)20-11(3)21-15(12)22(4)5/h6-9H2,1-5H3,(H,18,19)
• InChIKey: QUHCZKJIRVMNFA-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-ethyl-4-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-N-ethyl-4-methyl-1,3-thiazol-2-amine
• 别名: 7-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]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: 15.336727
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9072853
• LogD (pH = 7.4): 2.0988188
• Log P: 2.1019022
• 摩尔折射率: 102.3603 cm^3
• 极化性: 36.75864 Å^3
• 极化表面积: 74.25 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: 0.32
• LOG S: -3.41
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4