3-[2-amino-7-methyl-4-(3-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1H-pyrazol-5-amine

• ChemBase编号: 590170
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: N1(C(=O)c2cc([nH]n2)N)Cc2c(C1C)nc(nc2c1cc(ccc1)C)N
• Canonical SMILES: Nc1nc2c(c(n1)c1cccc(c1)C)CN(C2C)C(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C18H19N7O/c1-9-4-3-5-11(6-9)16-12-8-25(10(2)15(12)21-18(20)22-16)17(26)13-7-14(19)24-23-13/h3-7,10H,8H2,1-2H3,(H3,19,23,24)(H2,20,21,22)
• InChIKey: XCNVIXRJIZXEDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-amino-7-methyl-4-(3-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1H-pyrazol-5-amine
• IUPAC传统名: 5-[2-amino-7-methyl-4-(3-methylphenyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-2H-pyrazol-3-amine
• 别名: 6-[(5-amino-1H-pyrazol-3-yl)carbonyl]-7-methyl-4-(3-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 10.592684
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8190899
• LogD (pH = 7.4): 1.8201325
• Log P: 1.820421
• 摩尔折射率: 100.4539 cm^3
• 极化性: 37.55975 Å^3
• 极化表面积: 126.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.16
• LOG S: -2.92
• 极化表面积: 126.81 Å^2
• 可自由旋转的化学键: 2