5-({6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-2-(2-methoxyethyl)pyrimidine

• ChemBase编号: 830617
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)Cc1cnc(nc1)CCOC
• Canonical SMILES: COCCc1ncc(cn1)CN1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C19H21ClN4O/c1-25-8-6-18-21-9-13(10-22-18)11-24-7-5-17-15(12-24)14-3-2-4-16(20)19(14)23-17/h2-4,9-10,23H,5-8,11-12H2,1H3
• InChIKey: KVRCEZGDUAYGJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-2-(2-methoxyethyl)pyrimidine
• IUPAC传统名: 5-({6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-2-(2-methoxyethyl)pyrimidine
• 别名: 6-chloro-2-{[2-(2-methoxyethyl)-5-pyrimidinyl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 14.822208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1672094
• LogD (pH = 7.4): 2.5553389
• Log P: 2.5634127
• 摩尔折射率: 100.8436 cm^3
• 极化性: 39.433285 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.73
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5