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

• ChemBase编号: 390123
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c12c(ncnc1CNCC2)NCC(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)CNc1ncnc2c1CCNC2)C
• InChI: InChI=1S/C18H25N5/c1-13-6-4-5-7-14(13)17(23(2)3)11-20-18-15-8-9-19-10-16(15)21-12-22-18/h4-7,12,17,19H,8-11H2,1-3H3,(H,20,21,22)
• InChIKey: VSGOLEXIBQSUFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N~1~,N~1~-dimethyl-1-(2-methylphenyl)-N~2~-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 19.519424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2482548
• LogD (pH = 7.4): 0.13793816
• Log P: 2.1129863
• 摩尔折射率: 96.6081 cm^3
• 极化性: 36.17856 Å^3
• 极化表面积: 53.08 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: 2
• Log P: 1.94
• LOG S: -2.12
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5