N-(pyrimidin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

• ChemBase编号: 863989
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: [nH]1c2c(c3c1ccc(c3)C(=O)NCc1ncncc1)CCCC2
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCCCc1[nH]2)NCc1ccncn1
• InChI: InChI=1S/C18H18N4O/c23-18(20-10-13-7-8-19-11-21-13)12-5-6-17-15(9-12)14-3-1-2-4-16(14)22-17/h5-9,11,22H,1-4,10H2,(H,20,23)
• InChIKey: QLEKFOXFRVIMNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyrimidin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide
• IUPAC传统名: N-(pyrimidin-4-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
• 别名: N-(4-pyrimidinylmethyl)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.770992
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2450836
• LogD (pH = 7.4): 2.2451065
• Log P: 2.2451067
• 摩尔折射率: 89.388 cm^3
• 极化性: 34.49055 Å^3
• 极化表面积: 70.67 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: 2.13
• LOG S: -4.8
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3