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

• ChemBase编号: 492251
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(c(=O)oc2c1cccc2)C(C(=O)N1Cc2c(c(ncn2)N(C)C)CC1)C
• Canonical SMILES: O=C(C(n1c(=O)oc2c1cccc2)C)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C19H21N5O3/c1-12(24-15-6-4-5-7-16(15)27-19(24)26)18(25)23-9-8-13-14(10-23)20-11-21-17(13)22(2)3/h4-7,11-12H,8-10H2,1-3H3
• InChIKey: UBNOVVNWFKKSAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-{1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl}-1,3-benzoxazol-2-one
• 别名: 3-{2-[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-1-methyl-2-oxoethyl}-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• Acid pKa: 16.272049
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4868181
• LogD (pH = 7.4): 1.5074053
• Log P: 1.5076743
• 摩尔折射率: 100.3806 cm^3
• 极化性: 37.49438 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.15
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 3