6-(aminomethyl)-N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidin-4-amine

• ChemBase编号: 714257
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(cc(ncn1)CN)N(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: NCc1ncnc(c1)N(Cc1ccccc1CN1CCCC1)C
• InChI: InChI=1S/C18H25N5/c1-22(18-10-17(11-19)20-14-21-18)12-15-6-2-3-7-16(15)13-23-8-4-5-9-23/h2-3,6-7,10,14H,4-5,8-9,11-13,19H2,1H3
• InChIKey: VBGMXXFYQYNYQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidin-4-amine
• 别名: 6-(aminomethyl)-N-methyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.932229
• LogD (pH = 7.4): -0.8344772
• Log P: 2.0311446
• 摩尔折射率: 96.1119 cm^3
• 极化性: 36.331543 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -1.68
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 6