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

• ChemBase编号: 710775
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(N2CC(C3CCN(Cc4cnccc4)CC3)CC2)nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H27N5/c1-16-4-9-22-20(23-16)25-12-7-19(15-25)18-5-10-24(11-6-18)14-17-3-2-8-21-13-17/h2-4,8-9,13,18-19H,5-7,10-12,14-15H2,1H3
• InChIKey: HWKMNAWWFUZYID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7601919
• LogD (pH = 7.4): 0.9866626
• Log P: 2.220198
• 摩尔折射率: 101.8312 cm^3
• 极化性: 38.62468 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: 2.6
• LOG S: -3.77
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4