7-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 825850
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]cn3)CC2)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C16H19N5O2S/c22-15-11-3-6-21(8-12(11)18-10-19-15)16(23)13-7-17-14(24-13)9-20-4-1-2-5-20/h7,10H,1-6,8-9H2,(H,18,19,22)
• InChIKey: NVUSTCKZRGNUFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{[2-(1-pyrrolidinylmethyl)-1,3-thiazol-5-yl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 极化性: 34.169018 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.365686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5308291
• LogD (pH = 7.4): -0.5362372
• Log P: -0.4791941
• 摩尔折射率: 91.9192 cm^3

Provided by Chembridge

• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.48