2-methyl-5-({3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}methyl)pyrimidine

• ChemBase编号: 695637
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: c1(N2CCC(C3CN(Cc4cnc(nc4)C)CC3)CC2)ncccn1
• Canonical SMILES: Cc1ncc(cn1)CN1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H26N6/c1-15-22-11-16(12-23-15)13-24-8-3-18(14-24)17-4-9-25(10-5-17)19-20-6-2-7-21-19/h2,6-7,11-12,17-18H,3-5,8-10,13-14H2,1H3
• InChIKey: QSBJDTINKBYOLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-({3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-methyl-5-({3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}methyl)pyrimidine
• 别名: 2-methyl-5-({3-[1-(2-pyrimidinyl)-4-piperidinyl]-1-pyrrolidinyl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2740619
• LogD (pH = 7.4): 0.45330173
• Log P: 1.8590971
• 摩尔折射率: 100.6853 cm^3
• 极化性: 37.729046 Å^3
• 极化表面积: 58.04 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: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.66
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4