3-cyclopentyl-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one

• ChemBase编号: 565394
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)CCC1CCCC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)CCC1CCCC1
• InChI: InChI=1S/C22H29N5O/c1-26(2)22-18-11-14-27(20(28)8-7-16-5-3-4-6-16)15-19(18)24-21(25-22)17-9-12-23-13-10-17/h9-10,12-13,16H,3-8,11,14-15H2,1-2H3
• InChIKey: ZNQJDQQRHOXOHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• IUPAC传统名: 3-cyclopentyl-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• 别名: 7-(3-cyclopentylpropanoyl)-N,N-dimethyl-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5687854
• LogD (pH = 7.4): 3.5961933
• Log P: 3.5965533
• 摩尔折射率: 122.0972 cm^3
• 极化性: 42.74026 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.63
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5