N,N,2-trimethyl-7-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 791040
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H24N6O/c1-11-19-15-10-24(9-8-13(15)17(20-11)23(2)3)18(25)16-12-6-4-5-7-14(12)21-22-16/h4-10H2,1-3H3,(H,21,22)
• InChIKey: XTMORVGVRMDISJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,2-trimethyl-7-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N,2-trimethyl-7-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N,2-trimethyl-7-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.929489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1487894
• LogD (pH = 7.4): 2.3397105
• Log P: 2.342786
• 摩尔折射率: 99.1897 cm^3
• 极化性: 35.662647 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 0.55
• LOG S: -2.15
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2