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

• ChemBase编号: 838168
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCc2n[nH]c(c2)C)CC1
• Canonical SMILES: O=C(c1cccnc1)N1CCc2c(C1)ncnc2NCc1n[nH]c(c1)C
• InChI: InChI=1S/C18H19N7O/c1-12-7-14(24-23-12)9-20-17-15-4-6-25(10-16(15)21-11-22-17)18(26)13-3-2-5-19-8-13/h2-3,5,7-8,11H,4,6,9-10H2,1H3,(H,23,24)(H,20,21,22)
• InChIKey: NVOKYLJYACEUNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.483103
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.32652527
• LogD (pH = 7.4): 0.3524768
• Log P: 0.35281494
• 摩尔折射率: 100.272 cm^3
• 极化性: 36.02425 Å^3
• 极化表面积: 99.69 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: -0.43
• LOG S: -2.69
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4