N4-[2-(1H-indol-3-yl)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 629538
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n1c(nc2c(c1NCCc1c[nH]c3c1cccc3)CCNC2)N(C)C
• Canonical SMILES: CN(c1nc(NCCc2c[nH]c3c2cccc3)c2c(n1)CNCC2)C
• InChI: InChI=1S/C19H24N6/c1-25(2)19-23-17-12-20-9-8-15(17)18(24-19)21-10-7-13-11-22-16-6-4-3-5-14(13)16/h3-6,11,20,22H,7-10,12H2,1-2H3,(H,21,23,24)
• InChIKey: HSZQAXTZNBZTRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(1H-indol-3-yl)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-[2-(1H-indol-3-yl)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-[2-(1H-indol-3-yl)ethyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.162544
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.36284548
• LogD (pH = 7.4): 2.0878432
• Log P: 2.6954064
• 摩尔折射率: 104.0937 cm^3
• 极化性: 39.16077 Å^3
• 极化表面积: 68.87 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: 3
• 质子供体: 3
• Log P: 3.15
• LOG S: -3.33
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 5