4-(pyridin-3-yl)-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}pyrimidin-2-amine

• ChemBase编号: 750706
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: n1c(nccc1c1cnccc1)NCC1(N2CCCC2)CCCC1
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)NCC1(CCCC1)N1CCCC1
• InChI: InChI=1S/C19H25N5/c1-2-9-19(8-1,24-12-3-4-13-24)15-22-18-21-11-7-17(23-18)16-6-5-10-20-14-16/h5-7,10-11,14H,1-4,8-9,12-13,15H2,(H,21,22,23)
• InChIKey: VUEUATIFRDKQKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-3-yl)-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-(pyridin-3-yl)-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}pyrimidin-2-amine
• 别名: 4-(3-pyridinyl)-N-{[1-(1-pyrrolidinyl)cyclopentyl]methyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.897742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7313905
• LogD (pH = 7.4): 0.40370604
• Log P: 2.7196155
• 摩尔折射率: 97.3323 cm^3
• 极化性: 38.250767 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.99
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5