2-(2-methyl-6-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrimidin-4-yl)ethan-1-amine

• ChemBase编号: 435121
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c12c(c3c([nH]1)cccc3)CCN(c1nc(nc(c1)CCN)C)C2
• Canonical SMILES: NCCc1nc(C)nc(c1)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C18H21N5/c1-12-20-13(6-8-19)10-18(21-12)23-9-7-15-14-4-2-3-5-16(14)22-17(15)11-23/h2-5,10,22H,6-9,11,19H2,1H3
• InChIKey: RTJNMHNEFIFZMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-6-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrimidin-4-yl)ethan-1-amine
• IUPAC传统名: 2-(2-methyl-6-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrimidin-4-yl)ethanamine
• 别名: 2-[2-methyl-6-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)pyrimidin-4-yl]ethanamine

理论计算性质

JChem

• Acid pKa: 16.433653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.71434516
• LogD (pH = 7.4): 0.47905985
• Log P: 2.6180716
• 摩尔折射率: 93.6256 cm^3
• 极化性: 36.11202 Å^3
• 极化表面积: 70.83 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: 1.43
• LOG S: -1.66
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3