[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine

• ChemBase编号: 505041
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c1(c(nn(c1)CCC)C)CNC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: CCCn1nc(c(c1)CNC(c1cnc(nc1C)c1ccncc1)C)C
• InChI: InChI=1S/C20H26N6/c1-5-10-26-13-18(14(2)25-26)11-22-15(3)19-12-23-20(24-16(19)4)17-6-8-21-9-7-17/h6-9,12-13,15,22H,5,10-11H2,1-4H3
• InChIKey: JONHRILXHFYKGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine
• IUPAC传统名: [(3-methyl-1-propylpyrazol-4-yl)methyl]({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine
• 别名: N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08086286
• LogD (pH = 7.4): 1.6747291
• Log P: 2.4118314
• 摩尔折射率: 125.6149 cm^3
• 极化性: 40.346592 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.08
• LOG S: -4.57
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5