N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 610576
• 分子式: C22H30N6
• 平均质量: 378.5138
• 单一同位素质量: 378.25319499
• SMILES: c1(c(nn(c1)CCC)C)c1nc(NC(c2cnccc2)CC(C)(C)C)ncc1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NC(c1cccnc1)CC(C)(C)C)C
• InChI: InChI=1S/C22H30N6/c1-6-12-28-15-18(16(2)27-28)19-9-11-24-21(25-19)26-20(13-22(3,4)5)17-8-7-10-23-14-17/h7-11,14-15,20H,6,12-13H2,1-5H3,(H,24,25,26)
• InChIKey: YZORYEBTBATPPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-4-(3-methyl-1-propylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(3,3-dimethyl-1-pyridin-3-ylbutyl)-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.968245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0795717
• LogD (pH = 7.4): 4.149486
• Log P: 4.150469
• 摩尔折射率: 125.417 cm^3
• 极化性: 44.417927 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.06
• LOG S: -4.13
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 13