10-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

• ChemBase编号: 470558
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C21H21N5O2/c1-24(2)20-14-7-9-26(11-17(14)22-12-23-20)21(28)16-10-25-8-6-13-4-3-5-15(18(13)25)19(16)27/h3-5,10,12H,6-9,11H2,1-2H3
• InChIKey: XXZJRAARKKEPAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• IUPAC传统名: 10-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• 别名: 5-{[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6573852
• LogD (pH = 7.4): 1.6779592
• Log P: 1.678228
• 摩尔折射率: 109.0594 cm^3
• 极化性: 39.422325 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.42
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2