N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 718641
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1cnc(nc1)NC)C)C)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)CCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C16H24N6O/c1-11-14(12(2)22(5)20-11)6-7-15(23)21(4)10-13-8-18-16(17-3)19-9-13/h8-9H,6-7,10H2,1-5H3,(H,17,18,19)
• InChIKey: QHLLEXMGMNJYJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.555777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40311083
• LogD (pH = 7.4): 0.40723798
• Log P: 0.40729076
• 摩尔折射率: 103.6435 cm^3
• 极化性: 33.63332 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.92
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6