N6-cyclopropyl-N4-methyl-N4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-2,4,6-triamine

• ChemBase编号: 702249
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: n1c(cc(nc1N)NC1CC1)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: Nc1nc(cc(n1)NC1CC1)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C16H23N7/c1-23(9-13-11-4-2-3-5-12(11)21-22-13)15-8-14(18-10-6-7-10)19-16(17)20-15/h8,10H,2-7,9H2,1H3,(H,21,22)(H3,17,18,19,20)
• InChIKey: SLOLXYFITBLBCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-cyclopropyl-N4-methyl-N4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-2,4,6-triamine
• IUPAC传统名: N6-cyclopropyl-N4-methyl-N4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-2,4,6-triamine
• 别名: N~6~-cyclopropyl-N~4~-methyl-N~4~-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-2,4,6-triamine

理论计算性质

JChem

• Acid pKa: 15.411135
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0961581
• LogD (pH = 7.4): 2.3265274
• Log P: 2.461374
• 摩尔折射率: 95.1208 cm^3
• 极化性: 33.32055 Å^3
• 极化表面积: 95.75 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: 3
• 质子供体: 3
• Log P: 2.73
• LOG S: -3.81
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 5