1-{2-methyl-4-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase编号: 435522
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)C)CC2)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N(Cc1n[nH]c2c1CCCC2)C)C
• InChI: InChI=1S/C19H26N6O/c1-12-20-17-11-25(13(2)26)9-8-15(17)19(21-12)24(3)10-18-14-6-4-5-7-16(14)22-23-18/h4-11H2,1-3H3,(H,22,23)
• InChIKey: KPIVEIXASGBZTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-4-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-{2-methyl-4-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 7-acetyl-N,2-dimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.421287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9437017
• LogD (pH = 7.4): 2.1084304
• Log P: 2.1109948
• 摩尔折射率: 102.9816 cm^3
• 极化性: 37.69843 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.44
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3