N-methyl-N-(1H-pyrazol-3-ylmethyl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 382075
• 分子式: C17H19N7
• 平均质量: 321.37966
• 单一同位素质量: 321.17019364
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)N(Cc1n[nH]cc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1ccncc1)Cc1n[nH]cc1
• InChI: InChI=1S/C17H19N7/c1-24(11-13-4-9-20-23-13)17-14-5-8-19-10-15(14)21-16(22-17)12-2-6-18-7-3-12/h2-4,6-7,9,19H,5,8,10-11H2,1H3,(H,20,23)
• InChIKey: RFMOEFHSOGRSJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1H-pyrazol-3-ylmethyl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-(1H-pyrazol-3-ylmethyl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-methyl-N-(1H-pyrazol-3-ylmethyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.186021
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.65084916
• LogD (pH = 7.4): 1.1071433
• Log P: 1.9001888
• 摩尔折射率: 104.5318 cm^3
• 极化性: 35.376095 Å^3
• 极化表面积: 82.62 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: 2
• Log P: 0.34
• LOG S: -2.14
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4