2-(cyclopropylmethyl)-7-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 490088
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(C(=O)CCc1c(ncs1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)CC1CC1)CCc1scnc1C
• InChI: InChI=1S/C18H22N4O2S/c1-11-15(25-10-19-11)4-5-17(23)22-7-6-13-14(9-22)20-16(21-18(13)24)8-12-2-3-12/h10,12H,2-9H2,1H3,(H,20,21,24)
• InChIKey: QZADTXVSEICHHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-7-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(cyclopropylmethyl)-7-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(cyclopropylmethyl)-7-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.1
• 极化表面积: 78.95 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.187723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67322975
• LogD (pH = 7.4): 0.6674249
• Log P: 0.67364585
• 摩尔折射率: 96.3712 cm^3
• 极化性: 36.40982 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 5