7-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 816601
• 分子式: C19H22F2N6O
• 平均质量: 388.4143864
• 单一同位素质量: 388.18231579
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)[C@@H]1CC(CN1)(F)F)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)[C@H]1NCC(C1)(F)F
• InChI: InChI=1S/C19H22F2N6O/c1-26(2)17-13-5-8-27(18(28)14-9-19(20,21)11-23-14)10-15(13)24-16(25-17)12-3-6-22-7-4-12/h3-4,6-7,14,23H,5,8-11H2,1-2H3/t14-/m0/s1
• InChIKey: WMUDNXKMUGIEMR-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(4,4-difluoro-L-prolyl)-N,N-dimethyl-2-(4-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.790998
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.79755324
• LogD (pH = 7.4): 1.7684726
• Log P: 1.8143835
• 摩尔折射率: 111.3503 cm^3
• 极化性: 38.20271 Å^3
• 极化表面积: 74.25 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: 1
• Log P: 0.43
• LOG S: -2.4
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3