4-(6-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrimidin-4-yl)morpholine

• ChemBase编号: 637678
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c12c([nH]c3c2cccc3)CCN(c2cc(N3CCOCC3)ncn2)C1
• Canonical SMILES: O1CCN(CC1)c1ncnc(c1)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H21N5O/c1-2-4-16-14(3-1)15-12-24(6-5-17(15)22-16)19-11-18(20-13-21-19)23-7-9-25-10-8-23/h1-4,11,13,22H,5-10,12H2
• InChIKey: XSPFFGCTEKDRLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrimidin-4-yl)morpholine
• IUPAC传统名: 4-(6-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrimidin-4-yl)morpholine
• 别名: 2-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.907616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.53563
• LogD (pH = 7.4): 2.6904047
• Log P: 2.790661
• 摩尔折射率: 100.2776 cm^3
• 极化性: 37.64897 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.38
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 2