(1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 858778
• 分子式: C20H22N4
• 平均质量: 318.41548
• 单一同位素质量: 318.18444672
• SMILES: c1(c2c3c(ccc2)cccc3)ncc(CN2CC(CC2)CN)cn1
• Canonical SMILES: NCC1CCN(C1)Cc1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C20H22N4/c21-10-15-8-9-24(13-15)14-16-11-22-20(23-12-16)19-7-3-5-17-4-1-2-6-18(17)19/h1-7,11-12,15H,8-10,13-14,21H2
• InChIKey: JDXMDKAPUWCATP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methanamine
• 别名: 1-(1-{[2-(1-naphthyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.841534
• LogD (pH = 7.4): -0.5662875
• Log P: 2.6185825
• 摩尔折射率: 108.6263 cm^3
• 极化性: 39.83528 Å^3
• 极化表面积: 55.04 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -2.67
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4