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

• ChemBase编号: 347559
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(C(=O)c1cnc(nc1)NCC)CC2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCc2c(C1)nc([nH]c2=O)CC1CC1
• InChI: InChI=1S/C18H22N6O2/c1-2-19-18-20-8-12(9-21-18)17(26)24-6-5-13-14(10-24)22-15(23-16(13)25)7-11-3-4-11/h8-9,11H,2-7,10H2,1H3,(H,19,20,21)(H,22,23,25)
• InChIKey: IHIDGBCJPGMFDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-7-[2-(ethylamino)pyrimidine-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(cyclopropylmethyl)-7-[2-(ethylamino)pyrimidine-5-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(cyclopropylmethyl)-7-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.187717
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.08899618
• LogD (pH = 7.4): -0.09504669
• Log P: -0.08882885
• 摩尔折射率: 99.5335 cm^3
• 极化性: 36.01574 Å^3
• 极化表面积: 99.58 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: 2
• Log P: -0.17
• LOG S: -2.95
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 5