2-amino-N,6-dimethyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]pyrimidine-4-carboxamide

• ChemBase编号: 481058
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(c(cc2c1cccc2)C)CCN(C(=O)c1nc(nc(c1)C)N)C
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N(CCn1c(C)cc2c1cccc2)C
• InChI: InChI=1S/C18H21N5O/c1-12-10-15(21-18(19)20-12)17(24)22(3)8-9-23-13(2)11-14-6-4-5-7-16(14)23/h4-7,10-11H,8-9H2,1-3H3,(H2,19,20,21)
• InChIKey: BDJMQMIWIRHPFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N,6-dimethyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N,6-dimethyl-N-[2-(2-methylindol-1-yl)ethyl]pyrimidine-4-carboxamide
• 别名: 2-amino-N,6-dimethyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.178268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0375059
• LogD (pH = 7.4): 2.0385158
• Log P: 2.0385287
• 摩尔折射率: 95.6819 cm^3
• 极化性: 36.3663 Å^3
• 极化表面积: 77.04 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.59
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4