4-(4-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide

• ChemBase编号: 548777
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1c(c2c(nc1c1ccc(C(=O)N)cc1)CNCC2)NCc1n[nH]c(c1)C
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nc(NCc2n[nH]c(c2)C)c2c(n1)CNCC2
• InChI: InChI=1S/C19H21N7O/c1-11-8-14(26-25-11)9-22-19-15-6-7-21-10-16(15)23-18(24-19)13-4-2-12(3-5-13)17(20)27/h2-5,8,21H,6-7,9-10H2,1H3,(H2,20,27)(H,25,26)(H,22,23,24)
• InChIKey: GBCQUYHWIQTGHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• IUPAC传统名: 4-(4-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• 别名: 4-(4-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.875241
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.1307002
• LogD (pH = 7.4): 0.6248205
• Log P: 1.422362
• 摩尔折射率: 116.682 cm^3
• 极化性: 39.027515 Å^3
• 极化表面积: 121.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.08
• LOG S: -3.09
• 极化表面积: 121.61 Å^2
• 可自由旋转的化学键: 5