4-cyclopentyl-N-[cyclopropyl(4-methylpyridin-2-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 836324
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: c1(nc(C2CCCC2)ccn1)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)Nc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C19H24N4/c1-13-8-10-20-17(12-13)18(15-6-7-15)23-19-21-11-9-16(22-19)14-4-2-3-5-14/h8-12,14-15,18H,2-7H2,1H3,(H,21,22,23)
• InChIKey: WIAPBTNFSSKUHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-[cyclopropyl(4-methylpyridin-2-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclopentyl-N-[cyclopropyl(4-methylpyridin-2-yl)methyl]pyrimidin-2-amine
• 别名: 4-cyclopentyl-N-[cyclopropyl(4-methylpyridin-2-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.560117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0793242
• LogD (pH = 7.4): 4.09562
• Log P: 4.095831
• 摩尔折射率: 92.7168 cm^3
• 极化性: 35.175716 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -3.25
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5