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

• ChemBase编号: 693474
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)[C@@H]1NCCC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)[C@H]1CCCN1
• InChI: InChI=1S/C19H24N6O/c1-24(2)18-14-7-11-25(19(26)15-4-3-8-21-15)12-16(14)22-17(23-18)13-5-9-20-10-6-13/h5-6,9-10,15,21H,3-4,7-8,11-12H2,1-2H3/t15-/m1/s1
• InChIKey: TTYJFWCJTLXDDM-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8891075
• LogD (pH = 7.4): -0.9114311
• Log P: 1.461323
• 摩尔折射率: 111.7405 cm^3
• 极化性: 38.740417 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: 0.33
• LOG S: -3.36
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3