1-methyl-N-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-N-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 762886
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: c1(ncc(CN(C2CCN(CC2)C)Cc2cnccc2)cn1)c1ncccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccnc1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C22H26N6/c1-27-11-7-20(8-12-27)28(16-18-5-4-9-23-13-18)17-19-14-25-22(26-15-19)21-6-2-3-10-24-21/h2-6,9-10,13-15,20H,7-8,11-12,16-17H2,1H3
• InChIKey: KULNAGNQFVHGKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-N-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-methyl-N-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-N-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: 1-methyl-N-(3-pyridinylmethyl)-N-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}-4-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9812177
• LogD (pH = 7.4): 0.32407537
• Log P: 2.0096262
• 摩尔折射率: 122.054 cm^3
• 极化性: 43.70528 Å^3
• 极化表面积: 58.04 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: 6
• 质子供体: 0
• Log P: 1.97
• LOG S: -1.3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 6