(6-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-methylpyrimidin-4-yl)methanamine

• ChemBase编号: 378182
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(c1nc(nc(c1)CN)C)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)c1cc(CN)nc(n1)C
• InChI: InChI=1S/C18H21N5O/c1-11-20-12(9-19)7-18(21-11)23-6-5-17-15(10-23)14-8-13(24-2)3-4-16(14)22-17/h3-4,7-8,22H,5-6,9-10,19H2,1-2H3
• InChIKey: MCJQDQAOUYMVSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (6-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-methylpyrimidin-4-yl)methanamine
• IUPAC传统名: (6-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-methylpyrimidin-4-yl)methanamine
• 别名: 1-[6-(8-methoxy-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]methanamine

理论计算性质

JChem

• Acid pKa: 16.230762
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.746765
• LogD (pH = 7.4): 0.9360184
• Log P: 2.029963
• 摩尔折射率: 95.4998 cm^3
• 极化性: 36.83762 Å^3
• 极化表面积: 80.06 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: 4
• 质子供体: 2
• Log P: 0.98
• LOG S: -1.39
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 3