N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 732166
• 分子式: C24H37N5
• 平均质量: 395.58408
• 单一同位素质量: 395.30489621
• SMILES: n1c(N2CCC(NCC(c3c(C)cccc3)N(C)C)CC2)cc(nc1C(C)C)C
• Canonical SMILES: Cc1cc(nc(n1)C(C)C)N1CCC(CC1)NCC(c1ccccc1C)N(C)C
• InChI: InChI=1S/C24H37N5/c1-17(2)24-26-19(4)15-23(27-24)29-13-11-20(12-14-29)25-16-22(28(5)6)21-10-8-7-9-18(21)3/h7-10,15,17,20,22,25H,11-14,16H2,1-6H3
• InChIKey: TWMHCRJHLMCIFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-1-(2-isopropyl-6-methylpyrimidin-4-yl)piperidin-4-amine
• 别名: N~2~-[1-(2-isopropyl-6-methylpyrimidin-4-yl)piperidin-4-yl]-N~1~,N~1~-dimethyl-1-(2-methylphenyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.70260966
• LogD (pH = 7.4): 2.2450614
• Log P: 4.6832943
• 摩尔折射率: 123.3812 cm^3
• 极化性: 47.173534 Å^3
• 极化表面积: 44.29 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: 4.0
• LOG S: -4.49
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 7