N,N,2-trimethyl-7-[(3-methylphenyl)methanesulfonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 508686
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: S(=O)(=O)(N1Cc2c(c(nc(n2)C)N(C)C)CC1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CS(=O)(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C18H24N4O2S/c1-13-6-5-7-15(10-13)12-25(23,24)22-9-8-16-17(11-22)19-14(2)20-18(16)21(3)4/h5-7,10H,8-9,11-12H2,1-4H3
• InChIKey: DERKXQYDIXMJPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,2-trimethyl-7-[(3-methylphenyl)methanesulfonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N,2-trimethyl-7-[(3-methylphenyl)methanesulfonyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N,2-trimethyl-7-[(3-methylbenzyl)sulfonyl]-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: 0
• LogD (pH = 5.5): 2.602111
• LogD (pH = 7.4): 2.7850485
• Log P: 2.787962
• 摩尔折射率: 101.0687 cm^3
• 极化性: 38.426914 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.06
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3