4-(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidine-1-carbonyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 693762
• 分子式: C24H27N5O3S
• 平均质量: 465.56788
• 单一同位素质量: 465.18346075
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CC(c2nc(ncc2C)SCC2OCCC2)CCC1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C(=O)c1n[nH]c(=O)c2c1cccc2)SCC1CCCO1
• InChI: InChI=1S/C24H27N5O3S/c1-15-12-25-24(33-14-17-7-5-11-32-17)26-20(15)16-6-4-10-29(13-16)23(31)21-18-8-2-3-9-19(18)22(30)28-27-21/h2-3,8-9,12,16-17H,4-7,10-11,13-14H2,1H3,(H,28,30)
• InChIKey: UVFIJQPKJYSLDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidine-1-carbonyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidine-1-carbonyl)-2H-phthalazin-1-one
• 别名: 4-[(3-{5-methyl-2-[(tetrahydro-2-furanylmethyl)thio]-4-pyrimidinyl}-1-piperidinyl)carbonyl]-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 10.809576
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0478032
• LogD (pH = 7.4): 3.0476851
• Log P: 3.0478354
• 摩尔折射率: 128.5088 cm^3
• 极化性: 48.3571 Å^3
• 极化表面积: 96.78 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: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -6.51
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 5