2-[1-({1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-2-amine

• ChemBase编号: 541520
• 分子式: C21H34N8
• 平均质量: 398.54826
• 单一同位素质量: 398.29064313
• SMILES: n1c(c(c(nc1N1CCCC1)C)C)N1CCC(Cn2nnc(c2)C(N)(C)C)CC1
• Canonical SMILES: Cc1nc(nc(c1C)N1CCC(CC1)Cn1nnc(c1)C(N)(C)C)N1CCCC1
• InChI: InChI=1S/C21H34N8/c1-15-16(2)23-20(28-9-5-6-10-28)24-19(15)27-11-7-17(8-12-27)13-29-14-18(25-26-29)21(3,4)22/h14,17H,5-13,22H2,1-4H3
• InChIKey: DUNRWQUMXOWSNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-2-amine
• IUPAC传统名: 2-[1-({1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]propan-2-amine
• 别名: 2-[1-({1-[5,6-dimethyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]-2-propanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3301241
• LogD (pH = 7.4): 1.4755338
• Log P: 3.1158936
• 摩尔折射率: 129.7705 cm^3
• 极化性: 43.79561 Å^3
• 极化表面积: 88.99 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: 1
• Log P: 2.7
• LOG S: -3.4
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 5