N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 770782
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(ncc(C(=O)N[C@@H]2[C@H](NC3Cc4c(C3)cccc4)CC2)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)N[C@H]1CC[C@H]1NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H27N5O2/c28-21(17-13-23-22(24-14-17)27-7-9-29-10-8-27)26-20-6-5-19(20)25-18-11-15-3-1-2-4-16(15)12-18/h1-4,13-14,18-20,25H,5-12H2,(H,26,28)/t19-,20+/m1/s1
• InChIKey: CVXYLCUKTYCTSL-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[(1S*,2R*)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]-2-(4-morpholinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.783098
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1776818
• LogD (pH = 7.4): 0.045195438
• Log P: 1.9660994
• 摩尔折射率: 112.0997 cm^3
• 极化性: 42.248898 Å^3
• 极化表面积: 79.38 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: 5
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.47
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5