N,N,5-trimethyl-2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 835371
• 分子式: C21H31N7
• 平均质量: 381.51774
• 单一同位素质量: 381.26409403
• SMILES: n1c(N2CC(c3cc(nc(n3)C)N3CCCC3)CCC2)ncc(c1N(C)C)C
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C21H31N7/c1-15-13-22-21(25-20(15)26(3)4)28-11-7-8-17(14-28)18-12-19(24-16(2)23-18)27-9-5-6-10-27/h12-13,17H,5-11,14H2,1-4H3
• InChIKey: MXJLAQYEOAQBDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,5-trimethyl-2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: N,N,5-trimethyl-2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: N,N,5-trimethyl-2-{3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.5085218
• LogD (pH = 7.4): 4.3797464
• Log P: 4.50771
• 摩尔折射率: 116.6857 cm^3
• 极化性: 42.004272 Å^3
• 极化表面积: 61.28 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: 0
• Log P: 3.74
• LOG S: -5.17
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4