N4-[(1-benzylpyrrolidin-3-yl)methyl]-N4,6-dimethyl-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine

• ChemBase编号: 486195
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c1(nc(nc(c1CC=C)C)N)N(CC1CN(Cc2ccccc2)CC1)C
• Canonical SMILES: C=CCc1c(C)nc(nc1N(CC1CCN(C1)Cc1ccccc1)C)N
• InChI: InChI=1S/C21H29N5/c1-4-8-19-16(2)23-21(22)24-20(19)25(3)13-18-11-12-26(15-18)14-17-9-6-5-7-10-17/h4-7,9-10,18H,1,8,11-15H2,2-3H3,(H2,22,23,24)
• InChIKey: XVQSZKRDPATNSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(1-benzylpyrrolidin-3-yl)methyl]-N4,6-dimethyl-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(1-benzylpyrrolidin-3-yl)methyl]-N4,6-dimethyl-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine
• 别名: 5-allyl-N~4~-[(1-benzylpyrrolidin-3-yl)methyl]-N~4~,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.99048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3921394
• LogD (pH = 7.4): 1.3394831
• Log P: 3.6409059
• 摩尔折射率: 111.1715 cm^3
• 极化性: 41.16031 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.34
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 7