2-(pyridin-4-yl)-5-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]pyrimidine

• ChemBase编号: 834253
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)C(CN2CCCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CN1CCCC1)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C20H25N5O/c26-20(17-13-22-19(23-14-17)16-6-8-21-9-7-16)25-12-2-1-5-18(25)15-24-10-3-4-11-24/h6-9,13-14,18H,1-5,10-12,15H2
• InChIKey: VMJDDHQWTJNZSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-5-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-(pyridin-4-yl)-5-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]pyrimidine
• 别名: 2-(4-pyridinyl)-5-{[2-(1-pyrrolidinylmethyl)-1-piperidinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4782048
• LogD (pH = 7.4): 0.25242588
• Log P: 1.6451056
• 摩尔折射率: 112.2206 cm^3
• 极化性: 39.240967 Å^3
• 极化表面积: 62.22 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: 0.71
• LOG S: -2.37
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4