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

• ChemBase编号: 383768
• 分子式: C16H18Cl2N4
• 平均质量: 337.24692
• 单一同位素质量: 336.09085196
• SMILES: c1(nc(nc2c1CCNC2)C)NCc1c(cc(cc1C)Cl)Cl
• Canonical SMILES: Cc1nc(NCc2c(C)cc(cc2Cl)Cl)c2c(n1)CNCC2
• InChI: InChI=1S/C16H18Cl2N4/c1-9-5-11(17)6-14(18)13(9)7-20-16-12-3-4-19-8-15(12)21-10(2)22-16/h5-6,19H,3-4,7-8H2,1-2H3,(H,20,21,22)
• InChIKey: FGRSFEMVEVSVJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dichloro-6-methylphenyl)methyl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(2,4-dichloro-6-methylphenyl)methyl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-(2,4-dichloro-6-methylbenzyl)-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.213837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4668118
• LogD (pH = 7.4): 3.2040763
• Log P: 3.8067575
• 摩尔折射率: 93.1528 cm^3
• 极化性: 34.629993 Å^3
• 极化表面积: 49.84 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: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -3.39
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 3