4-cyclopentyl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 787422
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: c1(nc(C2CCCC2)ccn1)N(CC1N(CCC1)C)C
• Canonical SMILES: CN1CCCC1CN(c1nccc(n1)C1CCCC1)C
• InChI: InChI=1S/C16H26N4/c1-19-11-5-8-14(19)12-20(2)16-17-10-9-15(18-16)13-6-3-4-7-13/h9-10,13-14H,3-8,11-12H2,1-2H3
• InChIKey: AHGVSCDZNROZPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclopentyl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrimidin-2-amine
• 别名: 4-cyclopentyl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06499738
• LogD (pH = 7.4): 1.7574062
• Log P: 3.121078
• 摩尔折射率: 83.5199 cm^3
• 极化性: 31.770073 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.15
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4