4-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 447403
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: n1(c(nc(n1)C1CC1)c1nc(nc(c1)C(C)C)N)c1c(cncc1)C
• Canonical SMILES: Nc1nc(cc(n1)c1nc(nn1c1ccncc1C)C1CC1)C(C)C
• InChI: InChI=1S/C18H21N7/c1-10(2)13-8-14(22-18(19)21-13)17-23-16(12-4-5-12)24-25(17)15-6-7-20-9-11(15)3/h6-10,12H,4-5H2,1-3H3,(H2,19,21,22)
• InChIKey: YTPNMBFCRQKZOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[5-cyclopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]-6-isopropylpyrimidin-2-amine
• 别名: 4-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-6-isopropylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.302122
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.526411
• LogD (pH = 7.4): 3.12601
• Log P: 3.5155025
• 摩尔折射率: 108.3349 cm^3
• 极化性: 37.18055 Å^3
• 极化表面积: 95.4 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: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.08
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 4