2-{[(4-phenyloxan-4-yl)methyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 435123
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: [nH]1c(=O)c2c(nc1NCC1(c3ccccc3)CCOCC1)CNCC2
• Canonical SMILES: O=c1[nH]c(NCC2(CCOCC2)c2ccccc2)nc2c1CCNC2
• InChI: InChI=1S/C19H24N4O2/c24-17-15-6-9-20-12-16(15)22-18(23-17)21-13-19(7-10-25-11-8-19)14-4-2-1-3-5-14/h1-5,20H,6-13H2,(H2,21,22,23,24)
• InChIKey: MULBJTCVBMLMPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-phenyloxan-4-yl)methyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-{[(4-phenyloxan-4-yl)methyl]amino}-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.110684
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8111936
• LogD (pH = 7.4): -0.09109901
• Log P: 0.518062
• 摩尔折射率: 97.1301 cm^3
• 极化性: 37.053493 Å^3
• 极化表面积: 74.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.08
• LOG S: -3.46
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4