1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}piperidin-4-amine

• ChemBase编号: 512670
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCC(NCC2(CC2)Cn2nccc2)CC1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCC(CC1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C21H32N6/c1-16(2)19-13-20(25-17(3)24-19)26-11-5-18(6-12-26)22-14-21(7-8-21)15-27-10-4-9-23-27/h4,9-10,13,16,18,22H,5-8,11-12,14-15H2,1-3H3
• InChIKey: HJKZJLXBOJSBMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}piperidin-4-amine
• IUPAC传统名: 1-(6-isopropyl-2-methylpyrimidin-4-yl)-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}piperidin-4-amine
• 别名: 1-(6-isopropyl-2-methylpyrimidin-4-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3766233
• LogD (pH = 7.4): 0.25144926
• Log P: 3.1524422
• 摩尔折射率: 120.853 cm^3
• 极化性: 41.69184 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.66
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7