3-[2-(cyclopropylmethyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 423535
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(C(=O)C1CN(C(=O)N)CCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)CC1CC1)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C18H25N5O3/c19-18(26)23-6-1-2-12(9-23)17(25)22-7-5-13-14(10-22)20-15(21-16(13)24)8-11-3-4-11/h11-12H,1-10H2,(H2,19,26)(H,20,21,24)
• InChIKey: OMCBULKAZMRXEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(cyclopropylmethyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[2-(cyclopropylmethyl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]piperidine-1-carboxamide
• 别名: 3-{[2-(cyclopropylmethyl)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.187722
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.99206954
• LogD (pH = 7.4): -0.9981997
• Log P: -0.99198294
• 摩尔折射率: 95.8305 cm^3
• 极化性: 36.28945 Å^3
• 极化表面积: 108.1 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: 2
• Log P: -0.6
• LOG S: -2.62
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 3