2-(ethylamino)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 754694
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C18H21N5O/c1-3-19-18-21-11-15(12-22-18)17(24)20-8-9-23-13(2)10-14-6-4-5-7-16(14)23/h4-7,10-12H,3,8-9H2,1-2H3,(H,20,24)(H,19,21,22)
• InChIKey: FAHUHZWWXMKYJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[2-(2-methylindol-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.698443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9560543
• LogD (pH = 7.4): 1.9561429
• Log P: 1.9561442
• 摩尔折射率: 96.8077 cm^3
• 极化性: 36.44047 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.55
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6