4-cyclopropyl-6-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyrimidine

• ChemBase编号: 542064
• 分子式: C18H28N4
• 平均质量: 300.44172
• 单一同位素质量: 300.23139692
• SMILES: c1(cc(C2CC2)ncn1)N1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C18H28N4/c1-14(21-8-2-3-9-21)15-6-10-22(11-7-15)18-12-17(16-4-5-16)19-13-20-18/h12-16H,2-11H2,1H3
• InChIKey: YRSBAPKFAHOULQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-6-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-cyclopropyl-6-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyrimidine
• 别名: 4-cyclopropyl-6-{4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.82421154
• LogD (pH = 7.4): -0.10736458
• Log P: 2.9731827
• 摩尔折射率: 91.684 cm^3
• 极化性: 34.72063 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: 2.81
• LOG S: -2.78
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4