N4-methyl-6-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyrimidine-2,4-diamine

• ChemBase编号: 332385
• 分子式: C19H28N8
• 平均质量: 368.47922
• 单一同位素质量: 368.24369294
• SMILES: n1c(N2CC(c3cc(nc(n3)C)N3CCCC3)CCC2)cc(nc1N)NC
• Canonical SMILES: CNc1cc(nc(n1)N)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C19H28N8/c1-13-22-15(10-17(23-13)26-7-3-4-8-26)14-6-5-9-27(12-14)18-11-16(21-2)24-19(20)25-18/h10-11,14H,3-9,12H2,1-2H3,(H3,20,21,24,25)
• InChIKey: OVZXKPNWZGJKAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-6-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-methyl-6-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• 别名: N~4~-methyl-6-{3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 17.060305
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.8128783
• LogD (pH = 7.4): 3.008325
• Log P: 3.207774
• 摩尔折射率: 112.4236 cm^3
• 极化性: 39.54385 Å^3
• 极化表面积: 96.09 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: 2
• Log P: 3.04
• LOG S: -4.48
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 4