4-(7-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl)morpholine

• ChemBase编号: 508802
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1Cc2c(c(N3CCOCC3)ncn2)CC1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C18H20N6O2S/c1-12-15(24-6-9-27-18(24)21-12)17(25)23-3-2-13-14(10-23)19-11-20-16(13)22-4-7-26-8-5-22/h6,9,11H,2-5,7-8,10H2,1H3
• InChIKey: ZGVXNZHSTVJVMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl)morpholine
• IUPAC传统名: 4-(7-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl)morpholine
• 别名: 7-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5312986
• LogD (pH = 7.4): 0.54871225
• Log P: 0.5489386
• 摩尔折射率: 114.7341 cm^3
• 极化性: 37.735966 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.73
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 2