N6-methyl-N6-[(1-phenylpyrrolidin-3-yl)methyl]-9H-purine-2,6-diamine

• ChemBase编号: 606633
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: Nc1nc(N(CC2CCN(C2)c2ccccc2)C)c2c(n1)[nH]cn2
• InChI: InChI=1S/C17H21N7/c1-23(16-14-15(20-11-19-14)21-17(18)22-16)9-12-7-8-24(10-12)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H3,18,19,20,21,22)
• InChIKey: UEOVUJDSIVUKMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-methyl-N6-[(1-phenylpyrrolidin-3-yl)methyl]-9H-purine-2,6-diamine
• IUPAC传统名: N6-methyl-N6-[(1-phenylpyrrolidin-3-yl)methyl]-9H-purine-2,6-diamine
• 别名: N~6~-methyl-N~6~-[(1-phenyl-3-pyrrolidinyl)methyl]-9H-purine-2,6-diamine

理论计算性质

Provided by Chembridge

• Log P: 2.13
• LOG S: -3.38
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 97.0417 cm^3
• 极化性: 35.526627 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.71252
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0767424
• LogD (pH = 7.4): 2.2236419
• Log P: 2.2313323