N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}cyclopentanamine

• ChemBase编号: 665031
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: n1c(ncc(c1C)C(NC1CCCC1)C)c1ccncc1
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NC1CCCC1
• InChI: InChI=1S/C17H22N4/c1-12(20-15-5-3-4-6-15)16-11-19-17(21-13(16)2)14-7-9-18-10-8-14/h7-12,15,20H,3-6H2,1-2H3
• InChIKey: JNMLTRBNHSULAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}cyclopentanamine
• IUPAC传统名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}cyclopentanamine
• 别名: N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}cyclopentanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69028026
• LogD (pH = 7.4): 0.5614819
• Log P: 2.575805
• 摩尔折射率: 94.648 cm^3
• 极化性: 33.395428 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.21
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4