N4-[(1-cyclopentylpyrrolidin-3-yl)methyl]-5-ethyl-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 683811
• 分子式: C17H29N5
• 平均质量: 303.44566
• 单一同位素质量: 303.24229595
• SMILES: n1c(c(c(nc1N)C)CC)NCC1CN(CC1)C1CCCC1
• Canonical SMILES: CCc1c(NCC2CCN(C2)C2CCCC2)nc(nc1C)N
• InChI: InChI=1S/C17H29N5/c1-3-15-12(2)20-17(18)21-16(15)19-10-13-8-9-22(11-13)14-6-4-5-7-14/h13-14H,3-11H2,1-2H3,(H3,18,19,20,21)
• InChIKey: PHBMPNSHRLVCEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(1-cyclopentylpyrrolidin-3-yl)methyl]-5-ethyl-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(1-cyclopentylpyrrolidin-3-yl)methyl]-5-ethyl-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-[(1-cyclopentylpyrrolidin-3-yl)methyl]-5-ethyl-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.766665
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7433088
• LogD (pH = 7.4): -0.67346394
• Log P: 2.4952881
• 摩尔折射率: 94.0922 cm^3
• 极化性: 34.667492 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.87
• LOG S: -3.28
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5