5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 670571
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(ncc(CN2C(c3ncccc3)CCC2)cn1)N1CCCC1
• Canonical SMILES: C1CN(C(C1)c1ccccn1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C18H23N5/c1-2-8-19-16(6-1)17-7-5-11-23(17)14-15-12-20-18(21-13-15)22-9-3-4-10-22/h1-2,6,8,12-13,17H,3-5,7,9-11,14H2
• InChIKey: AFLBTNNVDUVCNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 5-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-2-pyrrolidin-1-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0089675
• LogD (pH = 7.4): 2.2784014
• Log P: 2.389786
• 摩尔折射率: 92.4004 cm^3
• 极化性: 35.012653 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 1.42
• LOG S: -0.36
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4