1-{1-[2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 525529
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)N1CCC(n2c(=O)[nH]c3c2cccc3)CC1
• Canonical SMILES: CN(c1nc(N2CCC(CC2)n2c(=O)[nH]c3c2cccc3)c2c(n1)CNCC2)C
• InChI: InChI=1S/C21H27N7O/c1-26(2)20-23-17-13-22-10-7-15(17)19(25-20)27-11-8-14(9-12-27)28-18-6-4-3-5-16(18)24-21(28)29/h3-6,14,22H,7-13H2,1-2H3,(H,24,29)
• InChIKey: JYRIFGVJXRGUJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-{1-[2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl}-3H-1,3-benzodiazol-2-one
• 别名: 1-{1-[2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.898575
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.07994837
• LogD (pH = 7.4): 1.6437135
• Log P: 2.2458215
• 摩尔折射率: 116.4481 cm^3
• 极化性: 42.248882 Å^3
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.55
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 3