N,N,4-trimethyl-6-(4-{[2-(pyridin-4-yl)ethyl]amino}piperidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 588625
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: n1c(nc(cc1N1CCC(CC1)NCCc1ccncc1)C)N(C)C
• Canonical SMILES: Cc1cc(nc(n1)N(C)C)N1CCC(CC1)NCCc1ccncc1
• InChI: InChI=1S/C19H28N6/c1-15-14-18(23-19(22-15)24(2)3)25-12-7-17(8-13-25)21-11-6-16-4-9-20-10-5-16/h4-5,9-10,14,17,21H,6-8,11-13H2,1-3H3
• InChIKey: UTBOITBNNGUYLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-6-(4-{[2-(pyridin-4-yl)ethyl]amino}piperidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-6-(4-{[2-(pyridin-4-yl)ethyl]amino}piperidin-1-yl)pyrimidin-2-amine
• 别名: N,N,4-trimethyl-6-{4-[(2-pyridin-4-ylethyl)amino]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0866983
• LogD (pH = 7.4): -0.9107174
• Log P: 2.109657
• 摩尔折射率: 103.7976 cm^3
• 极化性: 38.566402 Å^3
• 极化表面积: 57.18 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -1.3
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 6