4-ethyl-N,N-dimethyl-6-(4-{[(5-methylpyrazin-2-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 840726
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: n1c(nc(cc1N1CCC(NCc2ncc(nc2)C)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC(CC1)NCc1cnc(cn1)C
• InChI: InChI=1S/C19H29N7/c1-5-15-10-18(24-19(23-15)25(3)4)26-8-6-16(7-9-26)22-13-17-12-20-14(2)11-21-17/h10-12,16,22H,5-9,13H2,1-4H3
• InChIKey: DRWXLFYJZHXGGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N,N-dimethyl-6-(4-{[(5-methylpyrazin-2-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-N,N-dimethyl-6-(4-{[(5-methylpyrazin-2-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine
• 别名: 4-ethyl-N,N-dimethyl-6-(4-{[(5-methylpyrazin-2-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.7931106
• LogD (pH = 7.4): 0.25071824
• Log P: 1.5167012
• 摩尔折射率: 105.5819 cm^3
• 极化性: 39.511505 Å^3
• 极化表面积: 70.07 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: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.63
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 6