2-(dimethylamino)-N-[1-(1H-indol-2-yl)ethyl]-N,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 554655
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N(C(c1[nH]c2c(c1)cccc2)C)C
• Canonical SMILES: Cc1nc(ncc1C(=O)N(C(c1cc2c([nH]1)cccc2)C)C)N(C)C
• InChI: InChI=1S/C19H23N5O/c1-12-15(11-20-19(21-12)23(3)4)18(25)24(5)13(2)17-10-14-8-6-7-9-16(14)22-17/h6-11,13,22H,1-5H3
• InChIKey: NRNLINNKFNXJIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[1-(1H-indol-2-yl)ethyl]-N,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[1-(1H-indol-2-yl)ethyl]-N,4-dimethylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-[1-(1H-indol-2-yl)ethyl]-N,4-dimethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.578172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.424773
• LogD (pH = 7.4): 2.4257271
• Log P: 2.4257393
• 摩尔折射率: 100.5556 cm^3
• 极化性: 38.28311 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.65
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4