N4-cyclopropyl-6-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine-2,4-diamine

• ChemBase编号: 712990
• 分子式: C21H26N8
• 平均质量: 390.48474
• 单一同位素质量: 390.22804287
• SMILES: n1c(N2CC(c3n(ccn3)Cc3ccncc3)CCC2)cc(nc1N)NC1CC1
• Canonical SMILES: Nc1nc(cc(n1)NC1CC1)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C21H26N8/c22-21-26-18(25-17-3-4-17)12-19(27-21)28-10-1-2-16(14-28)20-24-9-11-29(20)13-15-5-7-23-8-6-15/h5-9,11-12,16-17H,1-4,10,13-14H2,(H3,22,25,26,27)
• InChIKey: ROLGVAVCRCMGOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-cyclopropyl-6-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-cyclopropyl-6-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• 别名: N~4~-cyclopropyl-6-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.050749
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.27144372
• LogD (pH = 7.4): 2.0456865
• Log P: 2.2955782
• 摩尔折射率: 116.2194 cm^3
• 极化性: 42.013527 Å^3
• 极化表面积: 97.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -2.82
• 极化表面积: 97.78 Å^2
• 可自由旋转的化学键: 6