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

• ChemBase编号: 667065
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1c(c2c(nc1c1ccc(C(=O)N)cc1)CNCC2)N(CC1OCCCC1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N)CC1CCCCO1
• InChI: InChI=1S/C21H27N5O2/c1-26(13-16-4-2-3-11-28-16)21-17-9-10-23-12-18(17)24-20(25-21)15-7-5-14(6-8-15)19(22)27/h5-8,16,23H,2-4,9-13H2,1H3,(H2,22,27)
• InChIKey: LMYOQXXUVQQZOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997701
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.092871524
• LogD (pH = 7.4): 1.6623918
• Log P: 2.4564943
• 摩尔折射率: 120.845 cm^3
• 极化性: 41.87525 Å^3
• 极化表面积: 93.37 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: 5
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.8
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5