N-[2-(1H-indol-3-yl)ethyl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 491045
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(nc(nc2c1CCNC2)C)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: Cc1nc(NCCc2c[nH]c3c2cccc3)c2c(n1)CNCC2
• InChI: InChI=1S/C18H21N5/c1-12-22-17-11-19-8-7-15(17)18(23-12)20-9-6-13-10-21-16-5-3-2-4-14(13)16/h2-5,10,19,21H,6-9,11H2,1H3,(H,20,22,23)
• InChIKey: UZJKIDHEPWDIDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.162544
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.2305243
• LogD (pH = 7.4): 1.968325
• Log P: 2.5720727
• 摩尔折射率: 94.3435 cm^3
• 极化性: 36.113644 Å^3
• 极化表面积: 65.63 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: 3
• Log P: 2.03
• LOG S: -2.17
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 4