N4-methyl-6-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine-2,4-diamine

• ChemBase编号: 473144
• 分子式: C18H29N9
• 平均质量: 371.48316
• 单一同位素质量: 371.25459197
• SMILES: n1(c(nnc1C1CCN(c2nc(nc(c2)NC)N)CC1)CN1CCCC1)C
• Canonical SMILES: CNc1cc(nc(n1)N)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C18H29N9/c1-20-14-11-15(22-18(19)21-14)27-9-5-13(6-10-27)17-24-23-16(25(17)2)12-26-7-3-4-8-26/h11,13H,3-10,12H2,1-2H3,(H3,19,20,21,22)
• InChIKey: MCOYCUFMFNXTGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-6-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-methyl-6-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• 别名: N~4~-methyl-6-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.061209
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.3833258
• LogD (pH = 7.4): 0.29921868
• Log P: 0.62721455
• 摩尔折射率: 112.3334 cm^3
• 极化性: 39.505486 Å^3
• 极化表面积: 101.02 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: 5
• 质子供体: 2
• Log P: 2.21
• LOG S: -2.79
• 极化表面积: 101.02 Å^2
• 可自由旋转的化学键: 5