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

• ChemBase编号: 836548
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)CCC1CCCC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccccn1)CCC1CCCC1
• InChI: InChI=1S/C22H29N5O/c1-26(2)22-17-12-14-27(20(28)11-10-16-7-3-4-8-16)15-19(17)24-21(25-22)18-9-5-6-13-23-18/h5-6,9,13,16H,3-4,7-8,10-12,14-15H2,1-2H3
• InChIKey: MFCMMOTZDFUUBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-[4-(dimethylamino)-2-(pyridin-2-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-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• 别名: 7-(3-cyclopentylpropanoyl)-N,N-dimethyl-2-pyridin-2-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): 3.98227
• LogD (pH = 7.4): 3.9836488
• Log P: 3.9836664
• 摩尔折射率: 121.7252 cm^3
• 极化性: 42.74866 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: 3.3
• LOG S: -4.79
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5