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

• ChemBase编号: 564193
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: n1c(c2c(nc1N)CNCC2)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: Nc1nc(NCCc2c[nH]c3c2cccc3)c2c(n1)CNCC2
• InChI: InChI=1S/C17H20N6/c18-17-22-15-10-19-7-6-13(15)16(23-17)20-8-5-11-9-21-14-4-2-1-3-12(11)14/h1-4,9,19,21H,5-8,10H2,(H3,18,20,22,23)
• InChIKey: PMTHKAIWHOQISS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.943008
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.5873564
• LogD (pH = 7.4): 1.1409383
• Log P: 1.7584367
• 摩尔折射率: 94.3655 cm^3
• 极化性: 35.470875 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 1.86
• LOG S: -2.03
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 4