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

• ChemBase编号: 824967
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)[C@@H](C1CCCCC1)O)CC2)N(C)C
• Canonical SMILES: O=C([C@@H](C1CCCCC1)O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C22H29N5O2/c1-26(2)21-17-10-13-27(22(29)19(28)15-6-4-3-5-7-15)14-18(17)24-20(25-21)16-8-11-23-12-9-16/h8-9,11-12,15,19,28H,3-7,10,13-14H2,1-2H3/t19-/m1/s1
• InChIKey: WBYGNPUBSCNREQ-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-cyclohexyl-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxyethan-1-one
• IUPAC传统名: (2R)-2-cyclohexyl-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxyethanone
• 别名: (1R)-1-cyclohexyl-2-[4-(dimethylamino)-2-(4-pyridinyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.927735
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7878015
• LogD (pH = 7.4): 2.8152084
• Log P: 2.8155699
• 摩尔折射率: 123.5124 cm^3
• 极化性: 43.359158 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.99
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4