N2-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-4-yl}-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine

• ChemBase编号: 558235
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1c(nc(cc1N1CCC(CC1)NCCNc1c(cncc1)C)C)N(C)C
• Canonical SMILES: Cc1cc(nc(n1)N(C)C)N1CCC(CC1)NCCNc1ccncc1C
• InChI: InChI=1S/C20H31N7/c1-15-14-21-8-5-18(15)23-10-9-22-17-6-11-27(12-7-17)19-13-16(2)24-20(25-19)26(3)4/h5,8,13-14,17,22H,6-7,9-12H2,1-4H3,(H,21,23)
• InChIKey: CAWYPVGINDLNOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-4-yl}-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine
• IUPAC传统名: N2-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-4-yl}-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine
• 别名: N-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-4-yl}-N'-(3-methylpyridin-4-yl)ethane-1,2-diamine

理论计算性质

JChem

• 极化性: 41.545166 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.0456214
• LogD (pH = 7.4): -1.7016796
• Log P: 1.884443
• 摩尔折射率: 113.754 cm^3

Provided by Chembridge

• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 3.05
• LOG S: -3.49