2-(cyclopropylmethyl)-7-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 499053
• 分子式: C18H20F3N5O
• 平均质量: 379.3795096
• 单一同位素质量: 379.16199495
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(c1nc(ccn1)CCC(F)(F)F)CC2
• Canonical SMILES: O=c1[nH]c(CC2CC2)nc2c1CCN(C2)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C18H20F3N5O/c19-18(20,21)6-3-12-4-7-22-17(23-12)26-8-5-13-14(10-26)24-15(25-16(13)27)9-11-1-2-11/h4,7,11H,1-3,5-6,8-10H2,(H,24,25,27)
• InChIKey: HHOHTPPFMPTHMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.187719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3566175
• LogD (pH = 7.4): 2.3520362
• Log P: 2.3582728
• 摩尔折射率: 94.7506 cm^3
• 极化性: 34.242645 Å^3
• 极化表面积: 70.48 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: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.5
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5