N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 654124
• 分子式: C20H23N5S
• 平均质量: 365.49512
• 单一同位素质量: 365.16741676
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C20H23N5S/c1-14-18(26-13-22-14)9-11-25(2)20-16-8-10-21-12-17(16)23-19(24-20)15-6-4-3-5-7-15/h3-7,13,21H,8-12H2,1-2H3
• InChIKey: IDWNNEXGJPIVRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3166336
• LogD (pH = 7.4): 3.073703
• Log P: 3.870642
• 摩尔折射率: 117.9729 cm^3
• 极化性: 40.759132 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.9
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5