2-(3-methyl-4-{[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 848924
• 分子式: C20H29N7O2
• 平均质量: 399.48996
• 单一同位素质量: 399.2382732
• SMILES: c1(c2c(nc(n1)NC)CCN(Cc1c(nn(c1)CCO)C)C2)C(=O)N1CCCC1
• Canonical SMILES: OCCn1cc(c(n1)C)CN1CCc2c(C1)c(nc(n2)NC)C(=O)N1CCCC1
• InChI: InChI=1S/C20H29N7O2/c1-14-15(12-27(24-14)9-10-28)11-25-8-5-17-16(13-25)18(23-20(21-2)22-17)19(29)26-6-3-4-7-26/h12,28H,3-11,13H2,1-2H3,(H,21,22,23)
• InChIKey: IRPVVCUYWBNGRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-4-{[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-methyl-4-{[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]methyl}pyrazol-1-yl)ethanol
• 别名: 2-(3-methyl-4-{[2-(methylamino)-4-(pyrrolidin-1-ylcarbonyl)-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl]methyl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.314832
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0339859
• LogD (pH = 7.4): -0.14363146
• Log P: -0.10435015
• 摩尔折射率: 124.5772 cm^3
• 极化性: 41.504128 Å^3
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.06
• LOG S: -1.66
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 6