2-(cyclopropylmethyl)-7-[2-(methylamino)pyridine-4-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 599852
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(C(=O)c1cc(ncc1)NC)CC2
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)CC1CC1
• InChI: InChI=1S/C18H21N5O2/c1-19-15-9-12(4-6-20-15)18(25)23-7-5-13-14(10-23)21-16(22-17(13)24)8-11-2-3-11/h4,6,9,11H,2-3,5,7-8,10H2,1H3,(H,19,20)(H,21,22,24)
• InChIKey: DIZZRLSDKLHOJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-7-[2-(methylamino)pyridine-4-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(cyclopropylmethyl)-7-[2-(methylamino)pyridine-4-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(cyclopropylmethyl)-7-[2-(methylamino)isonicotinoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.187738
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08886459
• LogD (pH = 7.4): 0.16843712
• Log P: 0.17587264
• 摩尔折射率: 96.3312 cm^3
• 极化性: 35.040916 Å^3
• 极化表面积: 86.69 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: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4